smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1cc2ccnc(Cc3cc(OC)c(OC)cc3NC(=O)c3c([N+](=O)[O-])cnn3C)c2cc1OC ZINC000000651242 551512775 /nfs/dbraw/zinc/51/27/75/551512775.db2.gz UQRMWKYQCRDEBZ-UHFFFAOYSA-N 0 0 507.503 3.754 50 5 KHBARN CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccn3-c3ccc([N+](=O)[O-])cc3)c(=O)n2[C@H]1c1cccc(OC)c1 ZINC000000681088 551524359 /nfs/dbraw/zinc/52/43/59/551524359.db2.gz TYRUOLJDDBVFKR-ZDQFFALBSA-N 0 0 544.589 3.506 50 5 KHBARN CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccn3-c3ccc([N+](=O)[O-])cc3)c(=O)n2[C@@H]1c1cccc(OC)c1 ZINC000000681089 551524341 /nfs/dbraw/zinc/52/43/41/551524341.db2.gz TYRUOLJDDBVFKR-QKSFETHESA-N 0 0 544.589 3.506 50 5 KHBARN Cc1nc(C)c(Cc2ccc(Cl)cc2)c(N2CCN(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)CC2)n1 ZINC000000698360 551528648 /nfs/dbraw/zinc/52/86/48/551528648.db2.gz XCGGTZHXIJTMKL-UHFFFAOYSA-N 0 0 501.996 3.757 50 5 KHBARN Cc1ccc(CN(Cc2ccccc2)C(=O)CN(CCN2CCOCC2)C(=O)c2cccc([N+](=O)[O-])c2)s1 ZINC000000742606 551540771 /nfs/dbraw/zinc/54/07/71/551540771.db2.gz XYHNLZQODNSNHO-UHFFFAOYSA-N 0 0 536.654 3.968 50 5 KHBARN COc1ccc(N(CC(=O)NCc2ccc(Cl)cc2)S(=O)(=O)c2ccccc2[N+](=O)[O-])c(OC)c1 ZINC000000853204 551550210 /nfs/dbraw/zinc/55/02/10/551550210.db2.gz FDPJFGLNFYOSPO-UHFFFAOYSA-N 0 0 519.963 3.777 50 5 KHBARN Cc1nn(-c2ccccc2)c(OC(=O)c2ccc3c(c2)OCO3)c1S(=O)(=O)c1ccc([N+](=O)[O-])cc1 ZINC000001050283 551599698 /nfs/dbraw/zinc/59/96/98/551599698.db2.gz OXCBVAKQTOYXQS-UHFFFAOYSA-N 0 0 507.480 3.870 50 5 KHBARN Cc1cc(C)c2nc(-c3ccncc3)cc(C(=O)N3CCN(S(=O)(=O)c4ccc([N+](=O)[O-])cc4)CC3)c2c1 ZINC000001073594 551603189 /nfs/dbraw/zinc/60/31/89/551603189.db2.gz UGGUQNLTYUOOBV-UHFFFAOYSA-N 0 0 531.594 3.969 50 5 KHBARN COc1ccc(N(CC(=O)Nc2c(F)cccc2F)S(=O)(=O)c2ccccc2[N+](=O)[O-])c(OC)c1 ZINC000001117646 551612346 /nfs/dbraw/zinc/61/23/46/551612346.db2.gz GYBUPTHWTOGEES-UHFFFAOYSA-N 0 0 507.471 3.724 50 5 KHBARN CC(C)CNC(=O)c1ccccc1NC(=O)CN(c1ccccc1)S(=O)(=O)c1ccccc1[N+](=O)[O-] ZINC000001119056 551612416 /nfs/dbraw/zinc/61/24/16/551612416.db2.gz LQKBUJYEMUZRRF-UHFFFAOYSA-N 0 0 510.572 3.815 50 5 KHBARN COC(=O)c1cc(NC(=O)CN(c2cccc([N+](=O)[O-])c2)S(=O)(=O)c2ccccc2)ccc1Cl ZINC000001121179 551612937 /nfs/dbraw/zinc/61/29/37/551612937.db2.gz XTISHFYLTUGRNZ-UHFFFAOYSA-N 0 0 503.920 3.869 50 5 KHBARN O=C(CN(C(=O)c1ccc([N+](=O)[O-])cc1)N1C(=O)c2ccccc2C1=O)c1ccc(Br)cc1 ZINC000001124307 551613757 /nfs/dbraw/zinc/61/37/57/551613757.db2.gz JNSFBLHSTOENDQ-UHFFFAOYSA-N 0 0 508.284 3.894 50 5 KHBARN COc1ccc([N+](=O)[O-])cc1NC(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(OC)c(OC)c1 ZINC000001126965 551614295 /nfs/dbraw/zinc/61/42/95/551614295.db2.gz DBMLKCXBZMBAQG-UHFFFAOYSA-N 0 0 515.544 3.763 50 5 KHBARN Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2C(=O)NC(C)C)c2cccc([N+](=O)[O-])c2)cc1 ZINC000001132694 551616294 /nfs/dbraw/zinc/61/62/94/551616294.db2.gz PUWMXKPRRBGIPT-UHFFFAOYSA-N 0 0 510.572 3.875 50 5 KHBARN CC(C)CNC(=O)c1ccccc1NC(=O)CN(c1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccccc1 ZINC000001148613 551618809 /nfs/dbraw/zinc/61/88/09/551618809.db2.gz XGQRDIDPIOFOCC-UHFFFAOYSA-N 0 0 510.572 3.815 50 5 KHBARN COC(=O)C(=Cc1cc(I)c(OCc2ccc([N+](=O)[O-])cc2)c(OC)c1)C(=O)OC ZINC000001204874 551624156 /nfs/dbraw/zinc/62/41/56/551624156.db2.gz DHGFKMPDQLWROI-UHFFFAOYSA-N 0 0 527.267 3.516 50 5 KHBARN CCOc1cc(C=C(C(=O)OC)C(=O)OC)cc(I)c1OCc1ccc([N+](=O)[O-])cc1 ZINC000001206657 551624382 /nfs/dbraw/zinc/62/43/82/551624382.db2.gz FKHZTNMFECUNJN-UHFFFAOYSA-N 0 0 541.294 3.907 50 5 KHBARN CCOc1ccccc1NC(=O)CN(c1ccc(OC)cc1OC)S(=O)(=O)c1ccccc1[N+](=O)[O-] ZINC000001209532 551625195 /nfs/dbraw/zinc/62/51/95/551625195.db2.gz DJMKUWQRANTFEW-UHFFFAOYSA-N 0 0 515.544 3.845 50 5 KHBARN COc1ccc(CC(=O)N[C@H](NC(=S)Nc2cccc([N+](=O)[O-])c2)C(Cl)(Cl)Cl)cc1OC ZINC000001233012 1066855095 /nfs/dbraw/zinc/85/50/95/1066855095.db2.gz JOQKUDMPZJJWRY-QGZVFWFLSA-N 0 0 521.810 3.954 50 5 KHBARN COc1ccc(CC(=O)N[C@@H](NC(=S)Nc2cccc([N+](=O)[O-])c2)C(Cl)(Cl)Cl)cc1OC ZINC000001233013 1066854864 /nfs/dbraw/zinc/85/48/64/1066854864.db2.gz JOQKUDMPZJJWRY-KRWDZBQOSA-N 0 0 521.810 3.954 50 5 KHBARN CC(C)C12CN(C(=O)Cc3cccc([N+](=O)[O-])c3)CC(C(C)C)(CN(C(=O)Cc3cccc([N+](=O)[O-])c3)C1)C2=O ZINC000001301824 551638161 /nfs/dbraw/zinc/63/81/61/551638161.db2.gz DWEGUUWQSAJWHH-UHFFFAOYSA-N 0 0 550.612 3.827 50 5 KHBARN COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@H]2[C@H](C(=O)Nc3ccccc3)N3C=Cc4ccccc4[C@@H]3[C@H]2C1=O ZINC000001311313 551639510 /nfs/dbraw/zinc/63/95/10/551639510.db2.gz APYOWEFPEDOEQV-ZYQDXHPFSA-N 0 0 510.506 3.758 50 5 KHBARN COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@H]2C(=C(C(=O)c3ccc4c(c3)OCO4)N3C=Cc4ccccc4[C@@H]23)C1O ZINC000001316154 551640727 /nfs/dbraw/zinc/64/07/27/551640727.db2.gz VDCXPRKVHGNAEK-QYOOZWMWSA-N 0 0 539.500 3.730 50 5 KHBARN Cc1ccc(-n2c(=O)[nH]c(=O)c3c2NC(c2cccc([N+](=O)[O-])c2)=NC3(C(F)(F)F)C(F)(F)F)cc1 ZINC000001440407 551672820 /nfs/dbraw/zinc/67/28/20/551672820.db2.gz ZJUHPAKFXKJKGZ-UHFFFAOYSA-N 0 0 513.354 3.935 50 5 KHBARN Cc1c(N2C(=O)c3ccc(C(=O)OCC(=O)c4ccc(C)c([N+](=O)[O-])c4)cc3C2=O)c(=O)n(-c2ccccc2)n1C ZINC000001739454 551691245 /nfs/dbraw/zinc/69/12/45/551691245.db2.gz OUMVJEBNCRCMIG-UHFFFAOYSA-N 0 0 554.515 3.541 50 5 KHBARN CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccccc4[N+](=O)[O-])o3)c(=O)n2[C@H]1c1ccc(OC(C)=O)cc1 ZINC000001759218 551694167 /nfs/dbraw/zinc/69/41/67/551694167.db2.gz CVNJVLFGXJRSCB-RISWYLRJSA-N 0 0 573.583 3.892 50 5 KHBARN CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccccc4[N+](=O)[O-])o3)c(=O)n2[C@@H]1c1ccc(OC(C)=O)cc1 ZINC000001759223 551694053 /nfs/dbraw/zinc/69/40/53/551694053.db2.gz CVNJVLFGXJRSCB-LMSRTUJASA-N 0 0 573.583 3.892 50 5 KHBARN Nc1c(S(=O)(=O)c2ccccc2)c2nc3ccccc3nc2n1CCOC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 ZINC000001765048 551694918 /nfs/dbraw/zinc/69/49/18/551694918.db2.gz AMFHLOLRGDYXLO-UHFFFAOYSA-N 0 0 562.520 3.673 50 5 KHBARN COc1cc(-c2nc3s/c(=C\c4ccc(-c5cccc([N+](=O)[O-])c5)o4)c(=O)n3n2)cc(OC)c1OC ZINC000001785214 551699378 /nfs/dbraw/zinc/69/93/78/551699378.db2.gz YKNVYJGGWSYZSO-NDENLUEZSA-N 0 0 506.496 3.560 50 5 KHBARN COC(=O)c1ccccc1NC(=S)N[C@H](NC(=O)c1cccc([N+](=O)[O-])c1)C(Cl)(Cl)Cl ZINC000001787091 551700871 /nfs/dbraw/zinc/70/08/71/551700871.db2.gz VXBMWJAKFLOHPB-INIZCTEOSA-N 0 0 505.767 3.794 50 5 KHBARN COC(=O)c1ccccc1NC(=S)N[C@@H](NC(=O)c1cccc([N+](=O)[O-])c1)C(Cl)(Cl)Cl ZINC000001787093 551700875 /nfs/dbraw/zinc/70/08/75/551700875.db2.gz VXBMWJAKFLOHPB-MRXNPFEDSA-N 0 0 505.767 3.794 50 5 KHBARN O=C(CS(=O)(=O)c1ccc(S(=O)(=O)C(F)(F)F)cc1[N+](=O)[O-])Nc1cccc(SC(F)(F)F)c1 ZINC000001794505 551702425 /nfs/dbraw/zinc/70/24/25/551702425.db2.gz MOULULZMDUOLHW-UHFFFAOYSA-N 0 0 552.452 3.913 50 5 KHBARN CC1=C(C(=O)Nc2ccc(I)cc2)[C@@H](c2ccc([N+](=O)[O-])cc2)n2nc(CCCO)nc2N1 ZINC000001795592 551702677 /nfs/dbraw/zinc/70/26/77/551702677.db2.gz QHBHJLFLUCIAOA-HXUWFJFHSA-N 0 0 560.352 3.643 50 5 KHBARN CC1=C(C(=O)Nc2ccc(I)cc2)[C@H](c2ccc([N+](=O)[O-])cc2)n2nc(CCCO)nc2N1 ZINC000001795593 551702636 /nfs/dbraw/zinc/70/26/36/551702636.db2.gz QHBHJLFLUCIAOA-FQEVSTJZSA-N 0 0 560.352 3.643 50 5 KHBARN O=[N+]([O-])c1ccccc1S(=O)(=O)Oc1ccc(OS(=O)(=O)c2ccccc2[N+](=O)[O-])c(Cl)c1 ZINC000001838143 551712991 /nfs/dbraw/zinc/71/29/91/551712991.db2.gz VPZNJQCRJKUZSV-UHFFFAOYSA-N 0 0 514.877 3.692 50 5 KHBARN CC(=O)[C@H]1[C@H](c2ccc([N+](=O)[O-])cc2)C2(C(=O)OC3(CCCCC3)OC2=O)[C@H]2c3ccccc3C=NN12 ZINC000001865689 551718045 /nfs/dbraw/zinc/71/80/45/551718045.db2.gz JIGVEQQMTIIMLE-RJGXRXQPSA-N 0 0 503.511 3.787 50 5 KHBARN CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccccc4[N+](=O)[O-])o3)c(=O)n2[C@H]1c1ccccc1 ZINC000001867523 551718412 /nfs/dbraw/zinc/71/84/12/551718412.db2.gz KHVYAHMGLHLODJ-FCKOQQNDSA-N 0 0 515.547 3.967 50 5 KHBARN CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccccc4[N+](=O)[O-])o3)c(=O)n2[C@@H]1c1ccccc1 ZINC000001867525 551718366 /nfs/dbraw/zinc/71/83/66/551718366.db2.gz KHVYAHMGLHLODJ-DLBLZJNESA-N 0 0 515.547 3.967 50 5 KHBARN COc1cc(-c2nc3s/c(=C\c4ccc(-c5ccccc5[N+](=O)[O-])o4)c(=O)n3n2)cc(OC)c1OC ZINC000001874411 551721161 /nfs/dbraw/zinc/72/11/61/551721161.db2.gz JGYGEMHSJWJKHM-NDENLUEZSA-N 0 0 506.496 3.560 50 5 KHBARN CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccc([N+](=O)[O-])cc4)o3)c(=O)n2[C@H]1c1ccccc1 ZINC000001906499 551732320 /nfs/dbraw/zinc/73/23/20/551732320.db2.gz MGUSCCPXVFAJDC-FCKOQQNDSA-N 0 0 515.547 3.967 50 5 KHBARN CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccc([N+](=O)[O-])cc4)o3)c(=O)n2[C@@H]1c1ccccc1 ZINC000001906506 551732294 /nfs/dbraw/zinc/73/22/94/551732294.db2.gz MGUSCCPXVFAJDC-DLBLZJNESA-N 0 0 515.547 3.967 50 5 KHBARN CCOC(=O)c1c(-c2ccc(C)cc2)csc1NC(=O)COC(=O)CN1C(=O)c2cccc([N+](=O)[O-])c2C1=O ZINC000001917220 551733943 /nfs/dbraw/zinc/73/39/43/551733943.db2.gz OYCGOECFZNEROV-UHFFFAOYSA-N 0 0 551.533 3.586 50 5 KHBARN CCOc1ccccc1N(CCN1C(=O)c2ccccc2C1=O)C(=O)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000002027218 551736582 /nfs/dbraw/zinc/73/65/82/551736582.db2.gz OJZMRQPHNWPAAQ-UHFFFAOYSA-N 0 0 504.455 3.845 50 5 KHBARN CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc([N+](=O)[O-])o3)c(=O)n2[C@H]1c1ccc(OCC)cc1 ZINC000002049600 551737924 /nfs/dbraw/zinc/73/79/24/551737924.db2.gz XKLAZIIHWIAVKN-CCOQBKANSA-N 0 0 545.573 3.836 50 5 KHBARN CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc([N+](=O)[O-])o3)c(=O)n2[C@@H]1c1ccc(OCC)cc1 ZINC000002049602 551737874 /nfs/dbraw/zinc/73/78/74/551737874.db2.gz XKLAZIIHWIAVKN-RNEGFDSTSA-N 0 0 545.573 3.836 50 5 KHBARN CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccn3-c3cccc([N+](=O)[O-])c3)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1 ZINC000002053788 551739213 /nfs/dbraw/zinc/73/92/13/551739213.db2.gz DHEHINFIVUSILK-SJJVXOANSA-N 0 0 574.615 3.514 50 5 KHBARN CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccn3-c3cccc([N+](=O)[O-])c3)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1 ZINC000002053790 551739199 /nfs/dbraw/zinc/73/91/99/551739199.db2.gz DHEHINFIVUSILK-GTWFGUSFSA-N 0 0 574.615 3.514 50 5 KHBARN CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4cccc([N+](=O)[O-])c4)o3)c(=O)n2[C@H]1c1ccc(OC)cc1 ZINC000002055779 551739919 /nfs/dbraw/zinc/73/99/19/551739919.db2.gz QBXNCKHLUXMIDQ-GJFKPFFXSA-N 0 0 545.573 3.975 50 5 KHBARN CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4cccc([N+](=O)[O-])c4)o3)c(=O)n2[C@@H]1c1ccc(OC)cc1 ZINC000002055781 551739857 /nfs/dbraw/zinc/73/98/57/551739857.db2.gz QBXNCKHLUXMIDQ-LWUPDDLQSA-N 0 0 545.573 3.975 50 5 KHBARN O=C(CCCCCN1C(=O)c2cccc([N+](=O)[O-])c2C1=O)OCC(=O)c1ccc(Br)cc1 ZINC000002062857 551743563 /nfs/dbraw/zinc/74/35/63/551743563.db2.gz KETPWCDVRACPLN-UHFFFAOYSA-N 0 0 503.305 3.940 50 5 KHBARN CCOC(=O)c1ccc(N2C(=O)c3ccc(C(=O)OCC(=O)c4cccc([N+](=O)[O-])c4)cc3C2=O)cc1 ZINC000002063011 551743802 /nfs/dbraw/zinc/74/38/02/551743802.db2.gz OYHZKSSSZJOXFG-UHFFFAOYSA-N 0 0 502.435 3.612 50 5 KHBARN CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4cc([N+](=O)[O-])ccc4OC)o3)c(=O)n2[C@H]1c1ccccc1 ZINC000002063034 551743789 /nfs/dbraw/zinc/74/37/89/551743789.db2.gz HRZVRVYCGLGSFD-GJFKPFFXSA-N 0 0 545.573 3.975 50 5 KHBARN CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4cc([N+](=O)[O-])ccc4OC)o3)c(=O)n2[C@@H]1c1ccccc1 ZINC000002063036 551743822 /nfs/dbraw/zinc/74/38/22/551743822.db2.gz HRZVRVYCGLGSFD-LWUPDDLQSA-N 0 0 545.573 3.975 50 5 KHBARN O=C1c2cccc([N+](=O)[O-])c2C(=O)N1c1ccc(S(=O)(=O)c2ccc(N3C(=O)c4cccc([N+](=O)[O-])c4C3=O)cc2)cc1 ZINC000002066092 551745269 /nfs/dbraw/zinc/74/52/69/551745269.db2.gz MQNKEQNVGQROJJ-UHFFFAOYSA-N 0 0 598.505 3.937 50 5 KHBARN CCOC(=O)c1ccc(N2C(=O)c3ccc(C(=O)OCC(=O)c4ccc([N+](=O)[O-])cc4)cc3C2=O)cc1 ZINC000002068010 551745838 /nfs/dbraw/zinc/74/58/38/551745838.db2.gz AFDGPGJTSHCJAC-UHFFFAOYSA-N 0 0 502.435 3.612 50 5 KHBARN O=C(Cn1cnc([N+](=O)[O-])c1)Nc1cc(Oc2ccc(I)cc2)cc([N+](=O)[O-])c1 ZINC000002069069 551746677 /nfs/dbraw/zinc/74/66/77/551746677.db2.gz KBSOCHGZUZGUSO-UHFFFAOYSA-N 0 0 509.216 3.735 50 5 KHBARN CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccc([N+](=O)[O-])cc4)o3)c(=O)n2[C@H]1c1ccc(OC)cc1 ZINC000002075550 551749729 /nfs/dbraw/zinc/74/97/29/551749729.db2.gz ZAMVEBBOSFERPH-GJFKPFFXSA-N 0 0 545.573 3.975 50 5 KHBARN CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccc([N+](=O)[O-])cc4)o3)c(=O)n2[C@@H]1c1ccc(OC)cc1 ZINC000002075552 551749670 /nfs/dbraw/zinc/74/96/70/551749670.db2.gz ZAMVEBBOSFERPH-LWUPDDLQSA-N 0 0 545.573 3.975 50 5 KHBARN CC(C)(C)C(=O)[C@@H]1[C@@H](c2ccc([N+](=O)[O-])cc2)C2(C(=O)OC(C)(C)OC2=O)[C@H]2c3ccccc3C=NN21 ZINC000002253415 551801975 /nfs/dbraw/zinc/80/19/75/551801975.db2.gz GCTOSGSXVSRENF-QHAWAJNXSA-N 0 0 505.527 3.889 50 5 KHBARN CC(C)(C)C(=O)[C@@H]1[C@@H](c2ccc([N+](=O)[O-])cc2)C2(C(=O)OC(C)(C)OC2=O)[C@@H]2c3ccccc3C=NN12 ZINC000002253416 551801960 /nfs/dbraw/zinc/80/19/60/551801960.db2.gz GCTOSGSXVSRENF-HKBOAZHASA-N 0 0 505.527 3.889 50 5 KHBARN Cc1ccc(S(=O)(=O)N[C@@H](C)C(=O)Oc2ccc3c(c2)occ(-c2ccc([N+](=O)[O-])cc2)c3=O)cc1 ZINC000002254806 551802704 /nfs/dbraw/zinc/80/27/04/551802704.db2.gz ABYAUGABWGSJGE-INIZCTEOSA-N 0 0 508.508 3.949 50 5 aggregator KHBARN Cc1ccc(S(=O)(=O)N[C@H](C)C(=O)Oc2ccc3c(c2)occ(-c2ccc([N+](=O)[O-])cc2)c3=O)cc1 ZINC000002254807 551802687 /nfs/dbraw/zinc/80/26/87/551802687.db2.gz ABYAUGABWGSJGE-MRXNPFEDSA-N 0 0 508.508 3.949 50 5 aggregator KHBARN COc1ccc(CCn2c(=N)c(S(=O)(=O)c3ccc(C)cc3)cc3c2nc2ccccn2c3=O)cc1 ZINC000002264531 551804364 /nfs/dbraw/zinc/80/43/64/551804364.db2.gz WPHIQLAHWNQRII-UHFFFAOYSA-N 0 0 500.580 3.521 50 5 KHBARN CC(=O)[C@@H]1[C@@H](c2ccc([N+](=O)[O-])cc2)C2(C(=O)OC3(CCCCC3)OC2=O)[C@H]2c3ccccc3C=NN21 ZINC000002264848 551804351 /nfs/dbraw/zinc/80/43/51/551804351.db2.gz JIGVEQQMTIIMLE-DNVJHFABSA-N 0 0 503.511 3.787 50 5 KHBARN CC(=O)[C@@H]1[C@@H](c2ccc([N+](=O)[O-])cc2)C2(C(=O)OC3(CCCCC3)OC2=O)[C@@H]2c3ccccc3C=NN12 ZINC000002264849 551804490 /nfs/dbraw/zinc/80/44/90/551804490.db2.gz JIGVEQQMTIIMLE-ZLNRFVROSA-N 0 0 503.511 3.787 50 5 KHBARN COC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccc(OC)cc4[N+](=O)[O-])o3)c(=O)n2[C@@H]1c1ccccc1 ZINC000002289510 551807253 /nfs/dbraw/zinc/80/72/53/551807253.db2.gz RTCJFSJNEBTSPF-IGSWSUAKSA-N 0 0 531.546 3.585 50 5 KHBARN COC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccc(OC)cc4[N+](=O)[O-])o3)c(=O)n2[C@H]1c1ccccc1 ZINC000002289512 551807221 /nfs/dbraw/zinc/80/72/21/551807221.db2.gz RTCJFSJNEBTSPF-YMSBRDKKSA-N 0 0 531.546 3.585 50 5 KHBARN COCCOC(=O)c1c2nc3ccccc3nc2n2c1[nH]c(=O)c1cc(I)ccc12 ZINC000002307398 551808841 /nfs/dbraw/zinc/80/88/41/551808841.db2.gz PFRFEPPZPTYGND-UHFFFAOYSA-N 0 0 514.279 3.697 50 5 KHBARN O=C(Nc1ncc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)s1)c1ccccc1I ZINC000002312055 552090913 /nfs/dbraw/zinc/09/09/13/552090913.db2.gz PGMNYNLQGYVIKV-UHFFFAOYSA-N 0 0 515.310 3.741 50 5 KHBARN O=C(CSc1nnc(SCC(=O)Nc2cccc([N+](=O)[O-])c2)s1)Nc1cccc([N+](=O)[O-])c1 ZINC000002353879 552100454 /nfs/dbraw/zinc/10/04/54/552100454.db2.gz BEBPKIBPXAHUOX-UHFFFAOYSA-N 0 0 506.547 3.816 50 5 KHBARN O=[N+]([O-])c1ccc(S(=O)(=O)Oc2ccc(OS(=O)(=O)c3ccc([N+](=O)[O-])cc3)c(Cl)c2)cc1 ZINC000002364454 552103689 /nfs/dbraw/zinc/10/36/89/552103689.db2.gz LJHJAXNOPPSJTK-UHFFFAOYSA-N 0 0 514.877 3.692 50 5 KHBARN CC(=O)Oc1ccc(C(=O)C2=C3C(O)N(c4cccc([N+](=O)[O-])c4)C(=O)[C@@H]3[C@H]3c4ccccc4C=CN23)cc1 ZINC000002368785 552104839 /nfs/dbraw/zinc/10/48/39/552104839.db2.gz POLBNWSKKGGQQL-QUMGSSFMSA-N 0 0 523.501 3.918 50 5 KHBARN COc1ccc(CCn2c(=N)c(S(=O)(=O)c3ccc(Cl)cc3)cc3c2nc2ccccn2c3=O)cc1 ZINC000002385800 552108042 /nfs/dbraw/zinc/10/80/42/552108042.db2.gz LACWPCUEVDSWDP-UHFFFAOYSA-N 0 0 520.998 3.866 50 5 KHBARN CCCCn1c(=N)c(S(=O)(=O)c2ccc(Br)cc2)cc2c1nc1c(C)cccn1c2=O ZINC000002406801 552112495 /nfs/dbraw/zinc/11/24/95/552112495.db2.gz TWOSRYKKXPJHNY-UHFFFAOYSA-N 0 0 501.406 3.832 50 5 KHBARN CCOC(=O)Sc1nnc2c3sc4nc(N5CCOCC5)c5c(c4c3ncn12)CC(C)(C)OC5 ZINC000002412962 552113892 /nfs/dbraw/zinc/11/38/92/552113892.db2.gz GCGBWVBMNAGGIC-UHFFFAOYSA-N 0 0 500.606 3.824 50 5 KHBARN Cc1c2c(ccc1Cl)[C@@]1(C(=O)N2)[C@@H]2C(=O)N(c3ccc(Cl)c([N+](=O)[O-])c3)C(=O)[C@@H]2[C@@H]2CCCN21 ZINC000002450440 552123043 /nfs/dbraw/zinc/12/30/43/552123043.db2.gz MVRFQLHSZBCHKP-XITLKHQFSA-N 0 0 501.326 3.641 50 5 KHBARN CC1(C)Cc2c3c(nc(N4CCOCC4)c2CO1)sc1c2nnc(SCC(=O)NCc4ccccc4)n2cnc13 ZINC000002604547 552135500 /nfs/dbraw/zinc/13/55/00/552135500.db2.gz CVRGDFXPXIVPAE-UHFFFAOYSA-N 0 0 575.720 3.984 50 5 KHBARN Cc1ccc(NC(=O)COC(=O)c2cccnc2SCC(=O)Nc2ccc3c(c2)OCO3)cc1[N+](=O)[O-] ZINC000002621895 552138094 /nfs/dbraw/zinc/13/80/94/552138094.db2.gz NUIYIONOMGQFIF-UHFFFAOYSA-N 0 0 524.511 3.553 50 5 KHBARN Cc1ccc(NC(=O)COC(=O)c2cccc(NS(=O)(=O)c3ccc(F)c(F)c3)c2)cc1[N+](=O)[O-] ZINC000002624765 552138664 /nfs/dbraw/zinc/13/86/64/552138664.db2.gz LLKJHDWKQXLIEK-UHFFFAOYSA-N 0 0 505.455 3.778 50 5 KHBARN COc1ccc(CNC(=O)COC(=O)c2ccccc2C(=O)c2ccc(Cl)c([N+](=O)[O-])c2)cc1OC ZINC000002630085 552139733 /nfs/dbraw/zinc/13/97/33/552139733.db2.gz KPLDGODBVFDHDZ-UHFFFAOYSA-N 0 0 512.902 3.970 50 5 KHBARN O=C(Nc1ccc(S(=O)(=O)Nc2ccc(I)cc2)cc1)c1ccc([N+](=O)[O-])o1 ZINC000002644790 552144346 /nfs/dbraw/zinc/14/43/46/552144346.db2.gz SPHKHXHPTZRYOH-UHFFFAOYSA-N 0 0 513.269 3.846 50 5 KHBARN COc1ccc([N+](=O)[O-])cc1NC(=O)COC(=O)c1ccc(C)c(S(=O)(=O)Nc2cccc(C)c2)c1 ZINC000002653400 552147729 /nfs/dbraw/zinc/14/77/29/552147729.db2.gz RQCBDLATTPITIZ-UHFFFAOYSA-N 0 0 513.528 3.817 50 5 KHBARN COc1ccc([N+](=O)[O-])cc1NC(=O)COC(=O)c1cc(S(=O)(=O)Nc2cccc(C)c2)ccc1C ZINC000002654959 552148591 /nfs/dbraw/zinc/14/85/91/552148591.db2.gz BDKRNESKCOIEJM-UHFFFAOYSA-N 0 0 513.528 3.817 50 5 KHBARN O=C(NCCN1C(=O)S/C(=C\c2cccs2)C1=O)[C@@H]1Cc2ccccc2CN1S(=O)(=O)c1ccccc1[N+](=O)[O-] ZINC000002657011 552149386 /nfs/dbraw/zinc/14/93/86/552149386.db2.gz OGIHWINKVPQSSY-FLVGQNKLSA-N 0 0 598.684 3.625 50 5 KHBARN CCOc1cc([C@H]2C(C(=O)OCC(C)C)=C(C)N=c3s/c(=C\c4ccc([N+](=O)[O-])cc4)c(=O)n32)ccc1OC(C)=O ZINC000002672234 552153630 /nfs/dbraw/zinc/15/36/30/552153630.db2.gz GBVGLZHKVXBTFB-ZFWDJNJRSA-N 0 0 579.631 3.667 50 5 KHBARN CCOc1cc([C@@H]2C(C(=O)OCC(C)C)=C(C)N=c3s/c(=C\c4ccc([N+](=O)[O-])cc4)c(=O)n32)ccc1OC(C)=O ZINC000002672236 552153589 /nfs/dbraw/zinc/15/35/89/552153589.db2.gz GBVGLZHKVXBTFB-NFYDWNOTSA-N 0 0 579.631 3.667 50 5 KHBARN CC(=O)Nc1ccc(NC(=S)N[C@H](NC(=O)c2ccccc2[N+](=O)[O-])C(Cl)(Cl)Cl)cc1 ZINC000002682851 552155745 /nfs/dbraw/zinc/15/57/45/552155745.db2.gz MQKWFGKVKUDMJR-INIZCTEOSA-N 0 0 504.783 3.966 50 5 KHBARN CC(=O)Nc1ccc(NC(=S)N[C@@H](NC(=O)c2ccccc2[N+](=O)[O-])C(Cl)(Cl)Cl)cc1 ZINC000002682852 552155688 /nfs/dbraw/zinc/15/56/88/552155688.db2.gz MQKWFGKVKUDMJR-MRXNPFEDSA-N 0 0 504.783 3.966 50 5 KHBARN Cc1nc2sc(Cc3ccccc3)cc2c(=O)n1NC(=O)c1cccc(Cn2cc([N+](=O)[O-])cn2)c1 ZINC000002735494 552169814 /nfs/dbraw/zinc/16/98/14/552169814.db2.gz GUZSAOSJUVAMSL-UHFFFAOYSA-N 0 0 500.540 3.894 50 5 KHBARN O=[N+]([O-])c1ccc(S(=O)(=O)Oc2ccc(Cl)c(OS(=O)(=O)c3ccc([N+](=O)[O-])cc3)c2)cc1 ZINC000002748719 552175218 /nfs/dbraw/zinc/17/52/18/552175218.db2.gz CPQQBCNHRJYBHP-UHFFFAOYSA-N 0 0 514.877 3.692 50 5 KHBARN O=C(Nc1ccc(S(=O)(=O)N2CCCC2)cc1)C12C[C@H]3C[C@@H](C1)CC(n1nc([N+](=O)[O-])nc1Br)(C3)C2 ZINC000002754604 552177303 /nfs/dbraw/zinc/17/73/03/552177303.db2.gz LIOFNGYCADKXMP-IWENEADUSA-N 0 0 579.477 3.668 50 5 KHBARN O=[N+]([O-])c1ccc(S(=O)(=O)N(c2cccc(Br)c2)S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1 ZINC000002758866 552181036 /nfs/dbraw/zinc/18/10/36/552181036.db2.gz TULCRADRVJELHC-UHFFFAOYSA-N 0 0 542.345 3.850 50 5 KHBARN COC(=O)C1=CN(Cc2ccc(OC)c(OC)c2)C=C(C(=O)OC)C1c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000002796852 552192502 /nfs/dbraw/zinc/19/25/02/552192502.db2.gz BHIFKMBLUCVVNN-UHFFFAOYSA-N 0 0 502.907 3.979 50 5 KHBARN CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc([N+](=O)[O-])ccc3N3CCCCC3)c(=O)n2[C@H]1c1ccccc1 ZINC000002797362 1066880252 /nfs/dbraw/zinc/88/02/52/1066880252.db2.gz YJNYIEIHYKMXKB-PBMMVTTKSA-N 0 0 532.622 3.697 50 5 KHBARN CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc([N+](=O)[O-])ccc3N3CCCCC3)c(=O)n2[C@@H]1c1ccccc1 ZINC000002797364 1066880194 /nfs/dbraw/zinc/88/01/94/1066880194.db2.gz YJNYIEIHYKMXKB-IVNHJSRESA-N 0 0 532.622 3.697 50 5 KHBARN O=C(CN(c1ccccc1)S(=O)(=O)c1ccccc1[N+](=O)[O-])Nc1ccccc1C(=O)NCc1ccco1 ZINC000002837111 552198023 /nfs/dbraw/zinc/19/80/23/552198023.db2.gz HURKQLMIEGGICY-UHFFFAOYSA-N 0 0 534.550 3.952 50 5 KHBARN Cc1sc(NC(=O)CSc2nnc(CNC(=O)c3cccc([N+](=O)[O-])c3)n2C)nc1-c1ccccc1 ZINC000002837591 552198003 /nfs/dbraw/zinc/19/80/03/552198003.db2.gz LBUZXDVWWCZGIK-UHFFFAOYSA-N 0 0 523.600 3.816 50 5 KHBARN CCn1c(CNC(=O)c2cccc([N+](=O)[O-])c2)nnc1SCC(=O)Nc1ccc(Br)c(C)c1 ZINC000002837711 552198029 /nfs/dbraw/zinc/19/80/29/552198029.db2.gz MHEXFODSCMTNGN-UHFFFAOYSA-N 0 0 533.408 3.938 50 5 KHBARN O=C(CN(c1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccccc1)Nc1ccccc1C(=O)NCc1ccco1 ZINC000002837796 552198009 /nfs/dbraw/zinc/19/80/09/552198009.db2.gz ZBDFFFKKXRZGEG-UHFFFAOYSA-N 0 0 534.550 3.952 50 5 KHBARN Cc1cc(I)cc(C)c1NC(=O)CSc1nnc(CNC(=O)c2cccc([N+](=O)[O-])c2)n1C ZINC000002838169 552198214 /nfs/dbraw/zinc/19/82/14/552198214.db2.gz PCVLEZYDGGTJCX-UHFFFAOYSA-N 0 0 580.408 3.606 50 5 KHBARN Cn1c(CNC(=O)c2cccc([N+](=O)[O-])c2)nnc1SCC(=O)Nc1nc(-c2ccccc2)cs1 ZINC000002838366 552198239 /nfs/dbraw/zinc/19/82/39/552198239.db2.gz ZKGUEXJGSNWPJO-UHFFFAOYSA-N 0 0 509.573 3.508 50 5 KHBARN CCOc1ccc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)c3cccc([N+](=O)[O-])c3)cc2)cc1 ZINC000002842084 552199410 /nfs/dbraw/zinc/19/94/10/552199410.db2.gz RWZLCWOCQPLETE-UHFFFAOYSA-N 0 0 500.558 3.921 50 5 KHBARN CCOc1ccc(NS(=O)(=O)c2ccc(NC(=O)CN(c3cc([N+](=O)[O-])ccc3C)S(C)(=O)=O)cc2)cc1 ZINC000002845211 552200414 /nfs/dbraw/zinc/20/04/14/552200414.db2.gz XSLNFEIITFIILE-UHFFFAOYSA-N 0 0 562.626 3.507 50 5 KHBARN COC(=O)c1ccc(Cl)c(NC(=O)CN(c2ccc(OC)cc2OC)S(=O)(=O)c2ccccc2[N+](=O)[O-])c1 ZINC000002852617 552201407 /nfs/dbraw/zinc/20/14/07/552201407.db2.gz GXZOFQZTLGSCEE-UHFFFAOYSA-N 0 0 563.972 3.886 50 5 KHBARN Cc1ccc([N+](=O)[O-])cc1NC(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)OCCO2 ZINC000002855061 552201905 /nfs/dbraw/zinc/20/19/05/552201905.db2.gz BVKRTMGTFMFYKW-UHFFFAOYSA-N 0 0 501.492 3.648 50 5 KHBARN COc1ccc(OC)c(N(CC(=O)Nc2cc([N+](=O)[O-])ccc2C)S(=O)(=O)c2ccc(OC)c(OC)c2)c1 ZINC000002856737 552202383 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524.643 3.660 50 5 KHBARN COc1ccc([C@H]2SCCN2S(=O)(=O)c2ccc(I)cc2)cc1[N+](=O)[O-] ZINC000008834492 553161026 /nfs/dbraw/zinc/16/10/26/553161026.db2.gz OJTKLABSBCYTEA-MRXNPFEDSA-N 0 0 506.343 3.644 50 5 KHBARN COc1ccc([C@@H]2SCCN2S(=O)(=O)c2ccc(I)cc2)cc1[N+](=O)[O-] ZINC000008834493 553160982 /nfs/dbraw/zinc/16/09/82/553160982.db2.gz OJTKLABSBCYTEA-INIZCTEOSA-N 0 0 506.343 3.644 50 5 KHBARN CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4ccc([N+](=O)[O-])cc4)o3)c(=O)n2[C@@H]1c1ccccc1 ZINC000008836231 553162868 /nfs/dbraw/zinc/16/28/68/553162868.db2.gz MGUSCCPXVFAJDC-WLGHQHAYSA-N 0 0 515.547 3.967 50 5 KHBARN COCCn1c(=O)c2c(=O)c3cc(Br)ccc3oc2nc1-c1cc(OC)c(OC)c(OC)c1 ZINC000008836285 553162978 /nfs/dbraw/zinc/16/29/78/553162978.db2.gz FVFFFCQXRZXUFV-UHFFFAOYSA-N 0 0 517.332 3.605 50 5 KHBARN CC(C)C12CN(C(=O)c3ccc([N+](=O)[O-])cc3)CC(C(C)C)(CN(C(=O)c3ccc([N+](=O)[O-])cc3)C1)C2=O ZINC000008837868 553164453 /nfs/dbraw/zinc/16/44/53/553164453.db2.gz QVRQYRAJRLERTF-UHFFFAOYSA-N 0 0 522.558 3.969 50 5 KHBARN COc1ccc([C@H]2C3=C(N=c4s/c(=C/c5ccc([N+](=O)[O-])o5)c(=O)n42)c2ccccc2CC3)cc1OC ZINC000008842971 553165293 /nfs/dbraw/zinc/16/52/93/553165293.db2.gz VTBZWNUSJZBCGC-MLJBDGAYSA-N 0 0 515.547 3.837 50 5 KHBARN CC(=O)Nc1ccc(S(=O)(=O)N2CCN(c3ccc([N+](=O)[O-])c(NCCc4ccccc4)c3)CC2)cc1 ZINC000008846646 553166354 /nfs/dbraw/zinc/16/63/54/553166354.db2.gz IHSJTCUUHIRKHF-UHFFFAOYSA-N 0 0 523.615 3.719 50 5 KHBARN COc1ccc(S(=O)(=O)N2CCN(c3ccc([N+](=O)[O-])c(NCCc4ccccc4)c3)CC2)cc1OC ZINC000008857528 553168262 /nfs/dbraw/zinc/16/82/62/553168262.db2.gz SWTFKMXKXLBECM-UHFFFAOYSA-N 0 0 526.615 3.778 50 5 KHBARN O=C(NCCNc1ccc(Cl)cc1[N+](=O)[O-])[C@H]1CCCN1S(=O)(=O)c1ccc2ccccc2c1 ZINC000008873338 553174850 /nfs/dbraw/zinc/17/48/50/553174850.db2.gz IRFBKZXIXSCKPB-OAQYLSRUSA-N 0 0 502.980 3.783 50 5 KHBARN O=C(NCCNc1ccc(Cl)cc1[N+](=O)[O-])[C@@H]1CCCN1S(=O)(=O)c1ccc2ccccc2c1 ZINC000008925879 553190818 /nfs/dbraw/zinc/19/08/18/553190818.db2.gz IRFBKZXIXSCKPB-NRFANRHFSA-N 0 0 502.980 3.783 50 5 KHBARN 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517.494 3.615 50 5 KHBARN Cc1cccc(C(=O)NN2C[C@@H](C(=O)OCC(=O)c3ccc(Oc4ccc([N+](=O)[O-])cc4)cc3)CC2=O)c1 ZINC000008927592 553191738 /nfs/dbraw/zinc/19/17/38/553191738.db2.gz XIPSSNYMKYOPMM-FQEVSTJZSA-N 0 0 517.494 3.615 50 5 KHBARN O=[N+]([O-])c1ccc(N2CCN(S(=O)(=O)c3ccccc3[N+](=O)[O-])CC2)cc1NCCc1ccccc1 ZINC000008931586 553192361 /nfs/dbraw/zinc/19/23/61/553192361.db2.gz LKAARQKYDYGGMI-UHFFFAOYSA-N 0 0 511.560 3.669 50 5 KHBARN CCCN1C(=O)N(CCC)C(=O)C2(Cc3cc([N+](=O)[O-])ccc3N3CCN(c4ccc(F)cc4)C[C@H]32)C1=O ZINC000009013992 553200147 /nfs/dbraw/zinc/20/01/47/553200147.db2.gz UUQCTHMXWGEKLH-QHCPKHFHSA-N 0 0 523.565 3.582 50 5 KHBARN CCCN1C(=O)N(CCC)C(=O)C2(Cc3cc([N+](=O)[O-])ccc3N3CCN(c4ccc(F)cc4)C[C@@H]32)C1=O ZINC000009015616 553200381 /nfs/dbraw/zinc/20/03/81/553200381.db2.gz UUQCTHMXWGEKLH-HSZRJFAPSA-N 0 0 523.565 3.582 50 5 KHBARN COc1ccccc1N1C(=O)[C@@H]2[C@H](C1=O)[C@H]1C=Cc3ccccc3N1[C@@H]2C(=O)Nc1ccc([N+](=O)[O-])cc1 ZINC000009015676 553200343 /nfs/dbraw/zinc/20/03/43/553200343.db2.gz PIADSIMJHLFJRW-DFXJHMEVSA-N 0 0 510.506 3.632 50 5 KHBARN O=C(NC12CC3CC(CC(C3)C1)C2)c1ccc(N2CCN(S(=O)(=O)c3ccccc3)CC2)c([N+](=O)[O-])c1 ZINC000009046261 553203744 /nfs/dbraw/zinc/20/37/44/553203744.db2.gz NFTKVZUEXPMQMS-UHFFFAOYSA-N 0 0 524.643 3.804 50 5 KHBARN CC(C)(C)C(=O)[C@H]1[C@H](c2ccc([N+](=O)[O-])cc2)C2(C(=O)OC(C)(C)OC2=O)[C@H]2c3ccccc3C=NN12 ZINC000009058852 553204877 /nfs/dbraw/zinc/20/48/77/553204877.db2.gz GCTOSGSXVSRENF-PWRODBHTSA-N 0 0 505.527 3.889 50 5 KHBARN O=c1c([N+](=O)[O-])c(N2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)c2ccccc2n1-c1ccccc1 ZINC000009065339 553205880 /nfs/dbraw/zinc/20/58/80/553205880.db2.gz CKJSNOMSFKTMBU-UHFFFAOYSA-N 0 0 508.531 3.549 50 5 KHBARN CC(C)C12CN(C(=O)c3ccccc3[N+](=O)[O-])CC(C(C)C)(CN(C(=O)c3ccccc3[N+](=O)[O-])C1)C2=O ZINC000009070372 553207073 /nfs/dbraw/zinc/20/70/73/553207073.db2.gz ZILPRFMCZHSYGZ-UHFFFAOYSA-N 0 0 522.558 3.969 50 5 KHBARN CC(C)CNC(=O)c1ccccc1NC(=O)CN(c1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccccc1 ZINC000009191304 553218374 /nfs/dbraw/zinc/21/83/74/553218374.db2.gz GTCYUMMVDIFMDO-UHFFFAOYSA-N 0 0 510.572 3.815 50 5 KHBARN CCOC(=O)c1cc2c(=O)n3cccc(C)c3nc2n(Cc2ccco2)c1=NC(=O)c1ccccc1F ZINC000009209961 1066537902 /nfs/dbraw/zinc/53/79/02/1066537902.db2.gz GFXGFHYHRNHRJR-UHFFFAOYSA-N 0 0 500.486 3.656 50 5 KHBARN COc1ccc(C(=O)NCc2nnc(SCC(=O)Nc3ccc([N+](=O)[O-])cc3)n2-c2ccccc2)cc1 ZINC000009260859 553228167 /nfs/dbraw/zinc/22/81/67/553228167.db2.gz NFTZJICERZHMAK-UHFFFAOYSA-N 0 0 518.555 3.845 50 5 KHBARN Cc1cc([N+](=O)[O-])ccc1NC(=O)CSc1nnc(CC(=O)Nc2cccc(C(F)(F)F)c2)n1C ZINC000009262280 553228456 /nfs/dbraw/zinc/22/84/56/553228456.db2.gz DUNKRCIKMZKGEK-UHFFFAOYSA-N 0 0 508.482 3.963 50 5 KHBARN COc1cc(/C=C2/NC(=O)N(CC(=O)Nc3cccc(C)c3)C2=O)ccc1Oc1ccc([N+](=O)[O-])cn1 ZINC000009263322 553228690 /nfs/dbraw/zinc/22/86/90/553228690.db2.gz BXLMSWHBSBBXKX-YBFXNURJSA-N 0 0 503.471 3.631 50 5 KHBARN CC(C)(C)C(=O)[C@@H]1[C@@H](c2cccc([N+](=O)[O-])c2)C2(C(=O)OC(C)(C)OC2=O)[C@H]2c3ccccc3C=NN21 ZINC000009281771 553233570 /nfs/dbraw/zinc/23/35/70/553233570.db2.gz WMCDJMOXEDKQEE-QHAWAJNXSA-N 0 0 505.527 3.889 50 5 KHBARN CC(C)(C)C(=O)[C@@H]1[C@@H](c2cccc([N+](=O)[O-])c2)C2(C(=O)OC(C)(C)OC2=O)[C@@H]2c3ccccc3C=NN12 ZINC000009281772 553233545 /nfs/dbraw/zinc/23/35/45/553233545.db2.gz WMCDJMOXEDKQEE-HKBOAZHASA-N 0 0 505.527 3.889 50 5 KHBARN CCOC(=O)c1cc2c(=O)n3cccc(C)c3nc2n(Cc2ccco2)c1=NC(=O)c1ccc(F)cc1 ZINC000009281957 1066537735 /nfs/dbraw/zinc/53/77/35/1066537735.db2.gz FPTUMDAOYMWEHP-UHFFFAOYSA-N 0 0 500.486 3.656 50 5 KHBARN Cc1ccc(S(=O)(=O)N2C[C@H](C)N(C(=O)CSc3nc4cc([N+](=O)[O-])ccc4[nH]3)[C@@H]2C(C)C)cc1 ZINC000009290373 553234452 /nfs/dbraw/zinc/23/44/52/553234452.db2.gz OCPIMWDSWLRKQT-KSFYIVLOSA-N 0 0 517.633 3.775 50 5 KHBARN Cc1ccc(S(=O)(=O)N2C[C@@H](C)N(C(=O)CSc3nc4cc([N+](=O)[O-])ccc4[nH]3)[C@@H]2C(C)C)cc1 ZINC000009290376 553234497 /nfs/dbraw/zinc/23/44/97/553234497.db2.gz OCPIMWDSWLRKQT-OPAMFIHVSA-N 0 0 517.633 3.775 50 5 KHBARN O=c1c2c3nc4ccccc4nc3n(Cc3ccc4c(c3)OCO4)c2ncn1Cc1ccc2c(c1)OCO2 ZINC000009304236 553236651 /nfs/dbraw/zinc/23/66/51/553236651.db2.gz KPVCARCMFKPIPM-UHFFFAOYSA-N 0 0 505.490 3.848 50 5 KHBARN CC(C)(C)C(=O)[C@H]1[C@@H](c2cccc([N+](=O)[O-])c2)C2(C(=O)OC(C)(C)OC2=O)[C@H]2c3ccccc3C=NN12 ZINC000009312028 553239922 /nfs/dbraw/zinc/23/99/22/553239922.db2.gz WMCDJMOXEDKQEE-NJDAHSKKSA-N 0 0 505.527 3.889 50 5 KHBARN CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4ccc([N+](=O)[O-])cc4)o3)c(=O)n2[C@H]1c1ccccc1 ZINC000009334997 553243478 /nfs/dbraw/zinc/24/34/78/553243478.db2.gz MGUSCCPXVFAJDC-NLZIUFDSSA-N 0 0 515.547 3.967 50 5 KHBARN CCS(=O)(=O)Nc1ccc(C2=NN(S(=O)(=O)c3ccccc3)[C@H](c3cccc([N+](=O)[O-])c3)C2)cc1 ZINC000009380837 553252207 /nfs/dbraw/zinc/25/22/07/553252207.db2.gz NOJFDNGMNWMKPZ-QHCPKHFHSA-N 0 0 514.585 3.896 50 5 KHBARN CCS(=O)(=O)Nc1ccc(C2=NN(S(=O)(=O)c3ccccc3)[C@@H](c3cccc([N+](=O)[O-])c3)C2)cc1 ZINC000009380838 553252226 /nfs/dbraw/zinc/25/22/26/553252226.db2.gz NOJFDNGMNWMKPZ-HSZRJFAPSA-N 0 0 514.585 3.896 50 5 KHBARN Cc1ccc(S(=O)(=O)N2N=C(c3cccc(NS(C)(=O)=O)c3)C[C@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000009380923 553252269 /nfs/dbraw/zinc/25/22/69/553252269.db2.gz LWXROPFWZRSMNR-QHCPKHFHSA-N 0 0 514.585 3.815 50 5 KHBARN Cc1ccc(S(=O)(=O)N2N=C(c3cccc(NS(C)(=O)=O)c3)C[C@@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000009380924 553252316 /nfs/dbraw/zinc/25/23/16/553252316.db2.gz LWXROPFWZRSMNR-HSZRJFAPSA-N 0 0 514.585 3.815 50 5 KHBARN CS(=O)(=O)Nc1cccc(C2=NN(S(=O)(=O)c3ccc(F)cc3)[C@H](c3cccc([N+](=O)[O-])c3)C2)c1 ZINC000009380925 553252312 /nfs/dbraw/zinc/25/23/12/553252312.db2.gz UJAIHZBQYOEEQL-QFIPXVFZSA-N 0 0 518.548 3.645 50 5 KHBARN CS(=O)(=O)Nc1cccc(C2=NN(S(=O)(=O)c3ccc(F)cc3)[C@@H](c3cccc([N+](=O)[O-])c3)C2)c1 ZINC000009380926 553252342 /nfs/dbraw/zinc/25/23/42/553252342.db2.gz UJAIHZBQYOEEQL-JOCHJYFZSA-N 0 0 518.548 3.645 50 5 KHBARN 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O=C(COc1ccc([N+](=O)[O-])cc1)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCCCC1 ZINC000012823694 553421178 /nfs/dbraw/zinc/42/11/78/553421178.db2.gz SREOTHNZNYNJGX-UHFFFAOYSA-N 0 0 502.593 3.777 50 5 KHBARN CN(CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)C(=O)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1 ZINC000012824187 553421139 /nfs/dbraw/zinc/42/11/39/553421139.db2.gz NUBVJEMAXQIFEO-UHFFFAOYSA-N 0 0 500.861 3.814 50 5 KHBARN Cc1ccc(C(=O)N2CCN(c3ccc(NC(=O)c4ccc(N5CCOCC5)c([N+](=O)[O-])c4)cc3)CC2)cc1 ZINC000012855201 553422317 /nfs/dbraw/zinc/42/23/17/553422317.db2.gz ANPXBIYJIYBYPW-UHFFFAOYSA-N 0 0 529.597 3.955 50 5 KHBARN CCOc1ccc(C(=O)NC(=S)Nc2ccc(N3CCN(C(=O)c4ccco4)CC3)cc2)cc1[N+](=O)[O-] ZINC000012855925 553422316 /nfs/dbraw/zinc/42/23/16/553422316.db2.gz JYUJAVRTUNATAN-UHFFFAOYSA-N 0 0 523.571 3.676 50 5 KHBARN O=C(Nc1ccc(N2CCN(C(=O)c3ccccc3)CC2)cc1)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1 ZINC000012858634 553422666 /nfs/dbraw/zinc/42/26/66/553422666.db2.gz LQTXGOQAKGQLIQ-UHFFFAOYSA-N 0 0 515.570 3.646 50 5 KHBARN O=C(c1ccc(OCc2ccccc2)cc1)N1CCN(c2ccc([N+](=O)[O-])c(N3CCOCC3)c2)CC1 ZINC000012860571 553422961 /nfs/dbraw/zinc/42/29/61/553422961.db2.gz OTLPURFVSXYEDM-UHFFFAOYSA-N 0 0 502.571 3.973 50 5 KHBARN CCOC(=O)c1c(NC(=S)NC(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)sc2c1CCCC2 ZINC000012860701 553422916 /nfs/dbraw/zinc/42/29/16/553422916.db2.gz SKXKINDGCPNEDL-UHFFFAOYSA-N 0 0 518.617 3.675 50 5 KHBARN O=C(CCCOC(=O)C1CCN(S(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)CC1)c1ccc(F)cc1 ZINC000012865349 553423472 /nfs/dbraw/zinc/42/34/72/553423472.db2.gz CGDPZRSXJFUQNZ-UHFFFAOYSA-N 0 0 512.943 3.994 50 5 KHBARN CSCC[C@@H](NC(=O)c1ccc(Cl)c([N+](=O)[O-])c1)C(=O)N1CCN(C/C=C/c2ccccc2)CC1 ZINC000012980862 553431411 /nfs/dbraw/zinc/43/14/11/553431411.db2.gz MWIWPZQFRCAXLJ-QNBZTBGESA-N 0 0 517.051 3.957 50 5 KHBARN CSCC[C@H](NC(=O)c1ccc(Cl)c([N+](=O)[O-])c1)C(=O)N1CCN(C/C=C/c2ccccc2)CC1 ZINC000012980864 553431426 /nfs/dbraw/zinc/43/14/26/553431426.db2.gz MWIWPZQFRCAXLJ-PABBZOGXSA-N 0 0 517.051 3.957 50 5 KHBARN Cc1c(Nc2nnc(-c3ccc(Sc4nc[nH]n4)c([N+](=O)[O-])c3)s2)c(=O)n(-c2ccccc2)n1C ZINC000013041518 553443316 /nfs/dbraw/zinc/44/33/16/553443316.db2.gz RAWPIYPWMFNSNV-UHFFFAOYSA-N 0 0 507.561 3.924 50 5 KHBARN CN(C)S(=O)(=O)c1ccc(N2CCOCC2)c(C(=O)OCc2nc3ccccc3c3ccccc23)c1 ZINC000013063157 553443540 /nfs/dbraw/zinc/44/35/40/553443540.db2.gz BCMMMCNMXJJGER-UHFFFAOYSA-N 0 0 505.596 3.832 50 5 KHBARN CC(C)(C)c1cc(NC(=O)COC(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)n(-c2ccccc2)n1 ZINC000013128364 553449896 /nfs/dbraw/zinc/44/98/96/553449896.db2.gz HFXBMMFJTYLZAY-UHFFFAOYSA-N 0 0 507.547 3.710 50 5 KHBARN O=C(CN1C(=O)COc2ccc([N+](=O)[O-])cc21)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1 ZINC000013128691 553450013 /nfs/dbraw/zinc/45/00/13/553450013.db2.gz XHBPWAYTHRNPGI-UHFFFAOYSA-N 0 0 522.508 3.532 50 5 KHBARN CSCC[C@H](NC(=O)c1ccc([N+](=O)[O-])cc1Cl)C(=O)OCC(=O)N[C@@H]1CCC[C@@H](C)[C@@H]1C ZINC000013135920 553452815 /nfs/dbraw/zinc/45/28/15/553452815.db2.gz GIYJAHFZFIFJNK-CFGMGRTJSA-N 0 0 500.017 3.584 50 5 KHBARN COc1ccc(C(O)=C2[C@@H](c3ccc(-c4ccccc4[N+](=O)[O-])o3)NC(=O)N[C@@]2(O)C(F)(F)F)cc1 ZINC000013143840 553454574 /nfs/dbraw/zinc/45/45/74/553454574.db2.gz KPZXGJQJCQTHMA-JQVVWYNYSA-N 0 0 505.405 3.967 50 5 KHBARN COc1ccc(C(O)=C2[C@H](c3ccc(-c4ccccc4[N+](=O)[O-])o3)NC(=O)N[C@@]2(O)C(F)(F)F)cc1 ZINC000013143843 553454523 /nfs/dbraw/zinc/45/45/23/553454523.db2.gz KPZXGJQJCQTHMA-IPJJNNNSSA-N 0 0 505.405 3.967 50 5 KHBARN COc1ccc(C2(c3ccc(OC)cc3)NC(=O)N(CC(=O)Nc3cc(C)c(C)cc3[N+](=O)[O-])C2=O)cc1 ZINC000013164222 553457253 /nfs/dbraw/zinc/45/72/53/553457253.db2.gz OQSSBWLSNKOXJS-UHFFFAOYSA-N 0 0 518.526 3.663 50 5 KHBARN COC(=O)c1ccccc1NC(=S)N[C@@H](NC(=O)c1ccccc1[N+](=O)[O-])C(Cl)(Cl)Cl ZINC000013482431 553459898 /nfs/dbraw/zinc/45/98/98/553459898.db2.gz FNIYOWZFPWKUKX-MRXNPFEDSA-N 0 0 505.767 3.794 50 5 KHBARN COC(=O)c1ccccc1NC(=S)N[C@H](NC(=O)c1ccccc1[N+](=O)[O-])C(Cl)(Cl)Cl ZINC000013482434 553459906 /nfs/dbraw/zinc/45/99/06/553459906.db2.gz FNIYOWZFPWKUKX-INIZCTEOSA-N 0 0 505.767 3.794 50 5 KHBARN COc1ccc2c(c1)[C@]1(C(=O)N2)[C@H](C(=O)c2cccnc2)[C@@H](c2cccc([N+](=O)[O-])c2)[C@@H]2CSCN21 ZINC000013539928 553469515 /nfs/dbraw/zinc/46/95/15/553469515.db2.gz YEUCEGPXNWSFKT-TUGCOKMYSA-N 0 0 502.552 3.817 50 5 KHBARN COc1ccc2c(c1)[C@]1(C(=O)N2)[C@H](C(=O)c2cccnc2)[C@H](c2cccc([N+](=O)[O-])c2)[C@@H]2CSCN21 ZINC000013539931 553469450 /nfs/dbraw/zinc/46/94/50/553469450.db2.gz YEUCEGPXNWSFKT-DUOVIKOCSA-N 0 0 502.552 3.817 50 5 KHBARN COc1ccc2c(c1)[C@]1(C(=O)N2)[C@H](C(=O)c2cccnc2)[C@@H](c2ccc([N+](=O)[O-])cc2)[C@@H]2CSCN21 ZINC000013540345 553469445 /nfs/dbraw/zinc/46/94/45/553469445.db2.gz SHKKOVFTZJGACC-TUGCOKMYSA-N 0 0 502.552 3.817 50 5 KHBARN COc1ccc2c(c1)[C@]1(C(=O)N2)[C@H](C(=O)c2cccnc2)[C@H](c2ccc([N+](=O)[O-])cc2)[C@@H]2CSCN21 ZINC000013540349 553469498 /nfs/dbraw/zinc/46/94/98/553469498.db2.gz SHKKOVFTZJGACC-DUOVIKOCSA-N 0 0 502.552 3.817 50 5 KHBARN Nc1cccc(S[C@H]2CC(=O)N(c3ccc(C(=O)OCC(=O)c4ccc([N+](=O)[O-])cc4)cc3)C2=O)c1 ZINC000013576348 553475082 /nfs/dbraw/zinc/47/50/82/553475082.db2.gz LJWRBYPMPMKRGU-QFIPXVFZSA-N 0 0 505.508 3.641 50 5 KHBARN Cc1c([N+](=O)[O-])cc(C(=O)Oc2ccc(Br)cc2C(=S)N2CCOCC2)cc1[N+](=O)[O-] ZINC000013590272 553476806 /nfs/dbraw/zinc/47/68/06/553476806.db2.gz QRNOOAJXIYXBSZ-UHFFFAOYSA-N 0 0 510.322 3.801 50 5 KHBARN Cc1ccc([N+](=O)[O-])cc1N(CC(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1)S(C)(=O)=O ZINC000013595838 553477159 /nfs/dbraw/zinc/47/71/59/553477159.db2.gz LKINVVNSDPHLSM-UHFFFAOYSA-N 0 0 522.627 3.603 50 5 KHBARN Cc1c(-c2cc(C(F)(F)F)nc3sc4c(ncn5nc(-c6n[nH]cc6[N+](=O)[O-])nc45)c32)cnn1C ZINC000013644895 553479684 /nfs/dbraw/zinc/47/96/84/553479684.db2.gz LLFWVZYXMRDHDW-UHFFFAOYSA-N 0 0 500.426 3.913 50 5 KHBARN COc1ccc(CCn2c(=N)c(C(=O)NCc3ccccc3Cl)cc3c2nc2ccccn2c3=O)cc1 ZINC000013770693 553489447 /nfs/dbraw/zinc/48/94/47/553489447.db2.gz DYDKIFDGGDETIR-UHFFFAOYSA-N 0 0 513.985 3.963 50 5 KHBARN CCOc1ccc(N2C(=O)[C@@H]3ON(c4cccc([N+](=O)[O-])c4)[C@@H](c4ccc(O)c(OC)c4)[C@@H]3C2=O)cc1 ZINC000013777427 553490211 /nfs/dbraw/zinc/49/02/11/553490211.db2.gz PHDVXTXVVOLFOG-KMDXXIMOSA-N 0 0 505.483 3.759 50 5 KHBARN CCOc1ccc(NC(=O)CSc2nnc3n4ncnc4c4c5c(sc4n23)COC(C)(C)C5)cc1 ZINC000013811514 553492685 /nfs/dbraw/zinc/49/26/85/553492685.db2.gz JSSRKZKDXVPDPF-UHFFFAOYSA-N 0 0 509.617 3.968 50 5 KHBARN Cc1ccc(S(=O)(=O)N2C[C@@H](C)N(C(=O)CSc3nc4cc([N+](=O)[O-])ccc4[nH]3)[C@H]2C(C)C)cc1 ZINC000013839557 553493091 /nfs/dbraw/zinc/49/30/91/553493091.db2.gz OCPIMWDSWLRKQT-ZHRRBRCNSA-N 0 0 517.633 3.775 50 5 KHBARN COc1ccc([N+](=O)[O-])cc1NC(=O)c1ccc(N(C)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1 ZINC000013896590 553494886 /nfs/dbraw/zinc/49/48/86/553494886.db2.gz FDFOJZBIARVUFE-UHFFFAOYSA-N 0 0 501.517 3.698 50 5 KHBARN CCn1cc(Cl)c(-c2nnc(SCC(=O)Nc3cc(OC)cc([N+](=O)[O-])c3)n2C[C@@H]2CCCO2)n1 ZINC000013959902 553497929 /nfs/dbraw/zinc/49/79/29/553497929.db2.gz WCKPIEJGNVPAPN-HNNXBMFYSA-N 0 0 521.987 3.642 50 5 KHBARN CCn1cc(Cl)c(-c2nnc(SCC(=O)Nc3cc(OC)cc([N+](=O)[O-])c3)n2C[C@H]2CCCO2)n1 ZINC000013959903 553497904 /nfs/dbraw/zinc/49/79/04/553497904.db2.gz WCKPIEJGNVPAPN-OAHLLOKOSA-N 0 0 521.987 3.642 50 5 KHBARN CCn1cc(S(=O)(=O)N2CCC[C@@H](c3nc4c5sc6nc(C)cc(C)c6c5ncn4n3)C2)c(C)n1 ZINC000013961144 553498639 /nfs/dbraw/zinc/49/86/39/553498639.db2.gz UBLOSLUWEVMDGA-MRXNPFEDSA-N 0 0 510.649 3.597 50 5 KHBARN CCn1cc(S(=O)(=O)N2CCC[C@H](c3nc4c5sc6nc(C)cc(C)c6c5ncn4n3)C2)c(C)n1 ZINC000013961145 553498588 /nfs/dbraw/zinc/49/85/88/553498588.db2.gz UBLOSLUWEVMDGA-INIZCTEOSA-N 0 0 510.649 3.597 50 5 KHBARN CC(C)OC(=O)c1c2c(sc1NC(=O)c1cc3nc(-c4nn(C)cc4[N+](=O)[O-])ccn3n1)CCCC2 ZINC000013961197 553498599 /nfs/dbraw/zinc/49/85/99/553498599.db2.gz AWJDDPAQRYKYRF-UHFFFAOYSA-N 0 0 509.548 3.796 50 5 KHBARN Cc1nn(Cc2c(C)onc2C(=O)Nc2ncn(Cc3ccc(Cl)c(Cl)c3)n2)c(C)c1[N+](=O)[O-] ZINC000013961424 553498870 /nfs/dbraw/zinc/49/88/70/553498870.db2.gz DRGIDTOYSQCXNK-UHFFFAOYSA-N 0 0 505.322 3.952 50 5 KHBARN COc1ccc(C)cc1NC(=O)[C@@H](OC(=O)CNC(=O)c1ccc(OC)c([N+](=O)[O-])c1)c1ccccc1 ZINC000014124606 553500872 /nfs/dbraw/zinc/50/08/72/553500872.db2.gz JBRTUPUZBKSTGX-DEOSSOPVSA-N 0 0 507.499 3.573 50 5 KHBARN COc1ccc(C)cc1NC(=O)[C@H](OC(=O)CNC(=O)c1ccc(OC)c([N+](=O)[O-])c1)c1ccccc1 ZINC000014124609 553500959 /nfs/dbraw/zinc/50/09/59/553500959.db2.gz JBRTUPUZBKSTGX-XMMPIXPASA-N 0 0 507.499 3.573 50 5 KHBARN COc1ccc(N(CC(=O)Nc2cc(OC)ccc2OC)S(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1 ZINC000014166209 553505744 /nfs/dbraw/zinc/50/57/44/553505744.db2.gz NEAYTRJOCUFQJJ-UHFFFAOYSA-N 0 0 515.544 3.763 50 5 KHBARN COC(=O)c1ccccc1NC(=O)CN(c1ccc(OC)cc1)S(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1 ZINC000014166251 553505768 /nfs/dbraw/zinc/50/57/68/553505768.db2.gz JLCGKALFKKLLOG-UHFFFAOYSA-N 0 0 513.528 3.532 50 5 KHBARN COc1ccc(N(CC(=O)Nc2ccc(OC)cc2OC)S(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1 ZINC000014166342 553505745 /nfs/dbraw/zinc/50/57/45/553505745.db2.gz CVNBNERUUFHSCE-UHFFFAOYSA-N 0 0 515.544 3.763 50 5 KHBARN O=C(c1ccc(-c2cccc([N+](=O)[O-])c2)o1)N1CCN(c2ccc([N+](=O)[O-])c(N3CCOCC3)c2)CC1 ZINC000014277372 553510142 /nfs/dbraw/zinc/51/01/42/553510142.db2.gz PECMRSJIPTYYGH-UHFFFAOYSA-N 0 0 507.503 3.562 50 5 KHBARN CCCn1c(C)cc(C(=O)COC(=O)C2CCN(S(=O)(=O)c3cc([N+](=O)[O-])ccc3Cl)CC2)c1C ZINC000014357739 553512481 /nfs/dbraw/zinc/51/24/81/553512481.db2.gz HEJIKKGJRLHFDZ-UHFFFAOYSA-N 0 0 526.011 3.903 50 5 KHBARN COc1ccc(S(=O)(=O)NNc2ccc(S(=O)(=O)c3ccc(C(C)C)cc3)cc2)cc1[N+](=O)[O-] ZINC000014359661 553513580 /nfs/dbraw/zinc/51/35/80/553513580.db2.gz GFOVCWBPRXRQRV-UHFFFAOYSA-N 0 0 505.574 3.865 50 5 KHBARN Cc1c(NC(=O)[C@H](C)OC(=O)c2ccc(N3CCC[C@@H](C)C3)c([N+](=O)[O-])c2)c(=O)n(-c2ccccc2)n1C ZINC000014360032 553513788 /nfs/dbraw/zinc/51/37/88/553513788.db2.gz AYEQGFQSWMARQI-MJGOQNOKSA-N 0 0 521.574 3.813 50 5 KHBARN Cc1c(NC(=O)[C@H](C)OC(=O)c2ccc(N3CCC[C@H](C)C3)c([N+](=O)[O-])c2)c(=O)n(-c2ccccc2)n1C ZINC000014360034 553513825 /nfs/dbraw/zinc/51/38/25/553513825.db2.gz AYEQGFQSWMARQI-HKUYNNGSSA-N 0 0 521.574 3.813 50 5 KHBARN O=C(c1cccc(NS(=O)(=O)c2ccc(F)c(F)c2)c1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 ZINC000014360598 553514141 /nfs/dbraw/zinc/51/41/41/553514141.db2.gz HORYAJOXMSQWSE-UHFFFAOYSA-N 0 0 502.499 3.636 50 5 KHBARN CC(C)(C)c1ccccc1NC(=O)C1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])CC1 ZINC000014360941 553514317 /nfs/dbraw/zinc/51/43/17/553514317.db2.gz ZUNDYKWXFZNINS-UHFFFAOYSA-N 0 0 530.647 3.768 50 5 KHBARN O=C1[N-]C(=O)[C@@]2(Cc3cc([N+](=O)[O-])ccc3N3CC[N@H+](Cc4ccccc4)C[C@@H]32)C(=O)N1c1ccccc1 ZINC000014944809 553521951 /nfs/dbraw/zinc/52/19/51/553521951.db2.gz GIGRYAROVNOOBB-YWEHKCAJSA-N 0 0 511.538 3.951 50 5 KHBARN O=C1[N-]C(=O)[C@]2(Cc3cc([N+](=O)[O-])ccc3N3CC[N@H+](Cc4ccccc4)C[C@@H]32)C(=O)N1c1ccccc1 ZINC000014944811 553521882 /nfs/dbraw/zinc/52/18/82/553521882.db2.gz GIGRYAROVNOOBB-UFHPHHKVSA-N 0 0 511.538 3.951 50 5 KHBARN CCSc1nnc2c(n1)O[C@@H](c1cc(OC)cc([N+](=O)[O-])c1OC(C)=O)N(C(C)=O)c1ccccc1-2 ZINC000015015481 553525770 /nfs/dbraw/zinc/52/57/70/553525770.db2.gz 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ZMSSMCJTKFAJHO-UHFFFAOYSA-N 0 0 508.921 3.913 50 5 KHBARN O=C(Nc1nnc(SCc2cc(=O)c(OC(=O)c3cc([N+](=O)[O-])ccc3Cl)co2)s1)C1CC1 ZINC000015391464 553532553 /nfs/dbraw/zinc/53/25/53/553532553.db2.gz HLZXBESPFDGFNN-UHFFFAOYSA-N 0 0 508.921 3.913 50 5 KHBARN O=C(Nc1nnc(SCc2cc(=O)c(OC(=O)c3ccc(Cl)c([N+](=O)[O-])c3)co2)s1)C1CC1 ZINC000015391465 553532518 /nfs/dbraw/zinc/53/25/18/553532518.db2.gz IZQZEWADPIZLAV-UHFFFAOYSA-N 0 0 508.921 3.913 50 5 KHBARN CCN(CC)S(=O)(=O)c1ccc(NC(=O)[C@@H](NC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)C(C)C)cc1 ZINC000015635074 553533911 /nfs/dbraw/zinc/53/39/11/553533911.db2.gz FSRFVDYPQGVVET-FQEVSTJZSA-N 0 0 511.000 3.672 50 5 KHBARN C[C@@H]1CN(S(=O)(=O)c2ccc(C(=O)Nc3nc(-c4ccc([N+](=O)[O-])cc4)cs3)cc2)C[C@H](C)O1 ZINC000015767991 553536091 /nfs/dbraw/zinc/53/60/91/553536091.db2.gz FEGLZQQIJXJNDN-GASCZTMLSA-N 0 0 502.574 3.769 50 5 KHBARN C[C@@H]1CN(S(=O)(=O)c2ccc(C(=O)Nc3nc(-c4cccc([N+](=O)[O-])c4)cs3)cc2)C[C@H](C)O1 ZINC000015906178 553540387 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ZINC000017576738 553598238 /nfs/dbraw/zinc/59/82/38/553598238.db2.gz NAFFXJIRYIJLSO-INIZCTEOSA-N 0 0 550.549 3.730 50 5 KHBARN COc1cc([C@@H]2[C@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)[C@H]3ON2c2ccccc2)cc(OC)c1OC ZINC000017888273 553600192 /nfs/dbraw/zinc/60/01/92/553600192.db2.gz KKFMYAGUTRVVBW-AKFKNWHVSA-N 0 0 505.483 3.672 50 5 KHBARN COc1ccc([C@@H]2[C@H]3C(=O)N(Cc4ccccc4)C(=O)[C@H]3ON2c2cccc([N+](=O)[O-])c2)c(OC)c1OC ZINC000018032148 553601870 /nfs/dbraw/zinc/60/18/70/553601870.db2.gz XAXMTCRQCXFDSX-RQTOMXEWSA-N 0 0 519.510 3.667 50 5 KHBARN COc1ccc([C@@H]2[C@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)[C@H]3ON2c2ccccc2)c(OC)c1OC ZINC000018037046 553601911 /nfs/dbraw/zinc/60/19/11/553601911.db2.gz AETUJMQRCWKNQR-LGVFNWMJSA-N 0 0 505.483 3.672 50 5 KHBARN COc1cc([C@@H]2[C@H]3C(=O)N(c4ccccc4OC)C(=O)[C@H]3ON2c2ccccc2)c([N+](=O)[O-])cc1OC ZINC000018059817 553602498 /nfs/dbraw/zinc/60/24/98/553602498.db2.gz SFPMNOAHAFYWHT-SMIHKQSGSA-N 0 0 505.483 3.672 50 5 KHBARN COc1cc([C@@H]2[C@@H]3C(=O)N(c4ccccc4OC)C(=O)[C@H]3ON2c2ccccc2)c([N+](=O)[O-])cc1OC ZINC000018059820 553602450 /nfs/dbraw/zinc/60/24/50/553602450.db2.gz SFPMNOAHAFYWHT-VXNXHJTFSA-N 0 0 505.483 3.672 50 5 KHBARN COc1cc(OC)c([C@@H]2[C@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)[C@H]3ON2c2ccccc2)cc1OC ZINC000018066603 553603027 /nfs/dbraw/zinc/60/30/27/553603027.db2.gz AUPKVTVKRJZIBP-SMIHKQSGSA-N 0 0 505.483 3.672 50 5 KHBARN CCOc1ccccc1-n1c(=O)c2ccc3c(=O)n(-c4ccccc4OCC)c(=O)c4ccc(c1=O)c2c34 ZINC000018194459 553608406 /nfs/dbraw/zinc/60/84/06/553608406.db2.gz GLILETOTOJRERU-UHFFFAOYSA-N 0 0 506.514 3.841 50 5 KHBARN O=C(c1cc(C(=O)N2CCN(Cc3ccccc3)CC2)cc([N+](=O)[O-])c1)N1CCN(Cc2ccccc2)CC1 ZINC000019372075 553614539 /nfs/dbraw/zinc/61/45/39/553614539.db2.gz FFOMDQZLQSTUOU-UHFFFAOYSA-N 0 0 527.625 3.511 50 5 KHBARN Cc1cc([N+](=O)[O-])ccc1NC(=O)CSc1nnc(CN2CCOCC2)n1-c1ccc(Cl)cc1 ZINC000019799322 553617198 /nfs/dbraw/zinc/61/71/98/553617198.db2.gz LKPDAIDCGAISMH-UHFFFAOYSA-N 0 0 502.984 3.700 50 5 KHBARN Cc1ccc(NC(=O)CSc2nnc(CN3CCOCC3)n2-c2ccc(Cl)cc2)cc1[N+](=O)[O-] ZINC000019799375 193885404 /nfs/dbraw/zinc/88/54/04/193885404.db2.gz XYCBBDSHNRUKJY-UHFFFAOYSA-N 0 0 502.984 3.700 50 5 KHBARN Cc1ccc(C(=O)N/C(=C\c2ccc(-c3cccc([N+](=O)[O-])c3)o2)C(=O)NCCCN2CCOCC2)cc1 ZINC000019800693 553617586 /nfs/dbraw/zinc/61/75/86/553617586.db2.gz YVZLQONMQJQDEV-PLRJNAJWSA-N 0 0 518.570 3.773 50 5 KHBARN O=c1c2ccccc2c(-c2ccc(Cl)cc2)nn1-c1cc(N2CCN(CCO)CC2)ccc1[N+](=O)[O-] ZINC000019849913 553623904 /nfs/dbraw/zinc/62/39/04/553623904.db2.gz CMAALOWOWDRXFH-UHFFFAOYSA-N 0 0 505.962 3.729 50 5 KHBARN COC(=O)c1c2cc(-c3ccc(OC)cc3OC)ncn2c(C(=O)c2ccc([N+](=O)[O-])cc2)c1C(=O)OC ZINC000019891470 553630055 /nfs/dbraw/zinc/63/00/55/553630055.db2.gz ZLBLKBHGYGYMKS-UHFFFAOYSA-N 0 0 519.466 3.731 50 5 KHBARN COC(=O)C1=C(C)NC(C)=C(C(=O)OCCOc2ccc(NC(C)=O)cc2)[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000019923921 553633740 /nfs/dbraw/zinc/63/37/40/553633740.db2.gz OHTHLBXNTUGIIM-XMMPIXPASA-N 0 0 509.515 3.583 50 5 KHBARN COC(=O)C1=C(C)NC(C)=C(C(=O)OCCOc2ccc(NC(C)=O)cc2)[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000019923923 553633802 /nfs/dbraw/zinc/63/38/02/553633802.db2.gz OHTHLBXNTUGIIM-DEOSSOPVSA-N 0 0 509.515 3.583 50 5 KHBARN CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCCOc2ccc(NC(C)=O)cc2)[C@@H]1c1ccccc1[N+](=O)[O-] ZINC000019923940 553633735 /nfs/dbraw/zinc/63/37/35/553633735.db2.gz YZQBQEHPYCWTAZ-RUZDIDTESA-N 0 0 523.542 3.973 50 5 KHBARN CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCCOc2ccc(NC(C)=O)cc2)[C@H]1c1ccccc1[N+](=O)[O-] ZINC000019923942 553633710 /nfs/dbraw/zinc/63/37/10/553633710.db2.gz YZQBQEHPYCWTAZ-VWLOTQADSA-N 0 0 523.542 3.973 50 5 KHBARN COC(=O)C1=C(C)NC(C)=C(C(=O)OCCOc2ccc(NC(C)=O)cc2)[C@@H]1c1ccc([N+](=O)[O-])s1 ZINC000019923948 553633794 /nfs/dbraw/zinc/63/37/94/553633794.db2.gz IUNWSMSKJMOENJ-JOCHJYFZSA-N 0 0 515.544 3.645 50 5 KHBARN COC(=O)C1=C(C)NC(C)=C(C(=O)OCCOc2ccc(NC(C)=O)cc2)[C@H]1c1ccc([N+](=O)[O-])s1 ZINC000019923950 553633631 /nfs/dbraw/zinc/63/36/31/553633631.db2.gz IUNWSMSKJMOENJ-QFIPXVFZSA-N 0 0 515.544 3.645 50 5 KHBARN Cc1ccc(C(=O)N/C(=C\c2ccc(-c3ccccc3[N+](=O)[O-])o2)C(=O)NCCCN2CCOCC2)cc1 ZINC000020101595 553687090 /nfs/dbraw/zinc/68/70/90/553687090.db2.gz AFLHKXKIHZKSTC-CLCOLTQESA-N 0 0 518.570 3.773 50 5 KHBARN COc1cccc(-n2cc(C(=O)NCCC(=O)Nc3cc([N+](=O)[O-])ccc3OC)c3ccccc3c2=O)c1 ZINC000020103198 553687979 /nfs/dbraw/zinc/68/79/79/553687979.db2.gz HJBALNRLRMFUKR-UHFFFAOYSA-N 0 0 516.510 3.675 50 5 KHBARN O=C(Cc1ccc(-n2c(=O)c3sccc3n(Cc3cccc([N+](=O)[O-])c3)c2=O)cc1)NCc1ccco1 ZINC000020151571 553595798 /nfs/dbraw/zinc/59/57/98/553595798.db2.gz FQGPYRGSBCWCSK-UHFFFAOYSA-N 0 0 516.535 3.622 50 5 KHBARN O=C(NCc1ccco1)c1ccc(Cn2c(=O)c3sccc3n(Cc3cccc([N+](=O)[O-])c3)c2=O)cc1 ZINC000020151575 553595686 /nfs/dbraw/zinc/59/56/86/553595686.db2.gz USDRWTQVPUCBKG-UHFFFAOYSA-N 0 0 516.535 3.753 50 5 KHBARN O=C(CCn1c(=O)c2sccc2n(Cc2cccc([N+](=O)[O-])c2)c1=O)NCCc1ccc(Cl)cc1 ZINC000020151638 553596010 /nfs/dbraw/zinc/59/60/10/553596010.db2.gz PRDNUBVMQBATSY-UHFFFAOYSA-N 0 0 512.975 3.584 50 5 KHBARN O=C(CCn1c(=O)c2sccc2n(Cc2ccc([N+](=O)[O-])cc2)c1=O)NCCc1ccc(Cl)cc1 ZINC000020151640 553596067 /nfs/dbraw/zinc/59/60/67/553596067.db2.gz FYHMSKJDTPJJEJ-UHFFFAOYSA-N 0 0 512.975 3.584 50 5 KHBARN Cc1ccc(CCNC(=O)CCCn2c(=O)c3ccccc3n(Cc3cccc([N+](=O)[O-])c3)c2=O)cc1 ZINC000020152672 553596623 /nfs/dbraw/zinc/59/66/23/553596623.db2.gz SSWOEENRORCARB-UHFFFAOYSA-N 0 0 500.555 3.567 50 5 KHBARN Cc1ccc(CCNC(=O)CCCn2c(=O)c3ccccc3n(Cc3ccc([N+](=O)[O-])cc3)c2=O)cc1 ZINC000020152674 553596564 /nfs/dbraw/zinc/59/65/64/553596564.db2.gz HTIMZHXFSGWXBR-UHFFFAOYSA-N 0 0 500.555 3.567 50 5 KHBARN O=C(CCn1c(=O)c2ccccc2n(Cc2cccc([N+](=O)[O-])c2)c1=O)NCCc1ccc(Cl)cc1 ZINC000020152693 553596585 /nfs/dbraw/zinc/59/65/85/553596585.db2.gz PAXFNGMQJXRGAR-UHFFFAOYSA-N 0 0 506.946 3.522 50 5 KHBARN O=C(CCn1c(=O)c2ccccc2n(Cc2ccc([N+](=O)[O-])cc2)c1=O)NCCc1ccc(Cl)cc1 ZINC000020152699 553596625 /nfs/dbraw/zinc/59/66/25/553596625.db2.gz GBHBFVVINMVEQV-UHFFFAOYSA-N 0 0 506.946 3.522 50 5 KHBARN O=C(NCc1ccco1)c1ccc(Cn2c(=O)c3ccccc3n(Cc3cccc([N+](=O)[O-])c3)c2=O)cc1 ZINC000020152748 553596612 /nfs/dbraw/zinc/59/66/12/553596612.db2.gz MEEAKYWWGQHISM-UHFFFAOYSA-N 0 0 510.506 3.691 50 5 KHBARN O=C(CCn1c(=O)c2ccccc2n(Cc2cccc([N+](=O)[O-])c2)c1=O)N1CC=C(c2ccccc2)CC1 ZINC000020152806 553596855 /nfs/dbraw/zinc/59/68/55/553596855.db2.gz MKXKBIKEVHHMQB-UHFFFAOYSA-N 0 0 510.550 3.826 50 5 KHBARN COc1ccccc1CNC(=O)CCCCn1c(=O)c2ccccc2n(Cc2cccc([N+](=O)[O-])c2)c1=O ZINC000020152830 553596857 /nfs/dbraw/zinc/59/68/57/553596857.db2.gz BGUMIQVIMILSBH-UHFFFAOYSA-N 0 0 516.554 3.615 50 5 KHBARN O=C(CCCn1c(=O)c2ccccc2n(Cc2cccc([N+](=O)[O-])c2)c1=O)NCCc1ccc(Cl)cc1 ZINC000020152918 553596813 /nfs/dbraw/zinc/59/68/13/553596813.db2.gz QXFXUULOTSCAII-UHFFFAOYSA-N 0 0 520.973 3.912 50 5 KHBARN O=C(CCn1c(=O)c2ccccc2n(Cc2cccc([N+](=O)[O-])c2)c1=O)NCCSCc1ccccc1 ZINC000020152965 553597261 /nfs/dbraw/zinc/59/72/61/553597261.db2.gz KKHJLRMMXOOBRF-UHFFFAOYSA-N 0 0 518.595 3.559 50 5 KHBARN COc1ccc(NC(=O)CCCCn2c(=O)c3ccccc3n(Cc3cccc([N+](=O)[O-])c3)c2=O)cc1 ZINC000020152985 553597172 /nfs/dbraw/zinc/59/71/72/553597172.db2.gz GXCXXCCFSKZHQM-UHFFFAOYSA-N 0 0 502.527 3.937 50 5 KHBARN O=C(CCCn1c(=O)c2ccccc2n(Cc2cccc([N+](=O)[O-])c2)c1=O)NCc1ccccc1Cl ZINC000020153017 553597221 /nfs/dbraw/zinc/59/72/21/553597221.db2.gz ZLOVASNDEXGDNX-UHFFFAOYSA-N 0 0 506.946 3.870 50 5 KHBARN O=C(CCCCn1c(=O)c2ccccc2n(Cc2cccc([N+](=O)[O-])c2)c1=O)NCCc1ccccc1 ZINC000020153025 553597246 /nfs/dbraw/zinc/59/72/46/553597246.db2.gz SSPXHFLNSAXTEX-UHFFFAOYSA-N 0 0 500.555 3.649 50 5 KHBARN O=C(CCCn1c(=O)c2ccccc2n(Cc2ccc([N+](=O)[O-])cc2)c1=O)NCc1ccccc1Cl ZINC000020153048 553597229 /nfs/dbraw/zinc/59/72/29/553597229.db2.gz VAJAHJSCRLZBMW-UHFFFAOYSA-N 0 0 506.946 3.870 50 5 KHBARN COc1cccc(N2CCN(Cc3nc4ccc([N+](=O)[O-])cc4c(=O)n3-c3cccc(OC)c3)CC2)c1 ZINC000020155029 553598854 /nfs/dbraw/zinc/59/88/54/553598854.db2.gz HSUSXYWRXAXETF-UHFFFAOYSA-N 0 0 501.543 3.633 50 5 KHBARN CCOC(=O)c1ccc(NC(=O)c2cc([N+](=O)[O-])ccc2NC(=O)CNCc2ccccc2OC)cc1 ZINC000020155126 553598939 /nfs/dbraw/zinc/59/89/39/553598939.db2.gz DKYHBUMRXJBQBB-UHFFFAOYSA-N 0 0 506.515 3.761 50 5 KHBARN CCn1c(CCn2nc([N+](=O)[O-])cc2C)nnc1SCC(=O)Nc1nnc(C2CCCCC2)s1 ZINC000020214776 553613500 /nfs/dbraw/zinc/61/35/00/553613500.db2.gz BTNCLXYYEWCWMG-UHFFFAOYSA-N 0 0 505.630 3.584 50 5 KHBARN Cc1ccc(-n2c(=O)c3ccc(C(=O)NCc4ccco4)cc3n(Cc3cccc([N+](=O)[O-])c3)c2=O)cc1 ZINC000020237122 553623602 /nfs/dbraw/zinc/62/36/02/553623602.db2.gz GHVDFKQEBXQHHR-UHFFFAOYSA-N 0 0 510.506 3.940 50 5 KHBARN CCN1c2cc(C(=O)N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)ccc2[S@](=O)c2ccccc2C1=O ZINC000020242841 553628128 /nfs/dbraw/zinc/62/81/28/553628128.db2.gz BUZPPZYNJHIFSR-BHVANESWSA-N 0 0 504.568 3.704 50 5 KHBARN CCN1c2cc(C(=O)N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)ccc2[S@@](=O)c2ccccc2C1=O ZINC000020242843 553628098 /nfs/dbraw/zinc/62/80/98/553628098.db2.gz BUZPPZYNJHIFSR-PSXMRANNSA-N 0 0 504.568 3.704 50 5 KHBARN COc1ccc(S(=O)(=O)N2CCN(c3ccc([N+](=O)[O-])c(NCCc4ccccc4)c3)CC2)cc1F ZINC000020258721 553629344 /nfs/dbraw/zinc/62/93/44/553629344.db2.gz FUHVQFCTKAYGMN-UHFFFAOYSA-N 0 0 514.579 3.908 50 5 KHBARN COc1ccc(S(=O)(=O)N2CCN(c3ccc([N+](=O)[O-])c(NCc4ccccc4)c3)CC2)cc1F ZINC000020258723 553629349 /nfs/dbraw/zinc/62/93/49/553629349.db2.gz WLURMHCHNOIGBZ-UHFFFAOYSA-N 0 0 500.552 3.866 50 5 KHBARN Cc1c(C2=CCN(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)CC2)c2ccccc2n1CC(=O)N1CCCC1 ZINC000020320784 553637802 /nfs/dbraw/zinc/63/78/02/553637802.db2.gz AJTVPQSKXQINOS-UHFFFAOYSA-N 0 0 508.600 3.958 50 5 KHBARN Cc1c(C2=CCN(S(=O)(=O)c3cccc([N+](=O)[O-])c3)CC2)c2ccccc2n1CC(=O)N1CCCC1 ZINC000020320789 553637904 /nfs/dbraw/zinc/63/79/04/553637904.db2.gz YWIFAZAEOBEPGJ-UHFFFAOYSA-N 0 0 508.600 3.958 50 5 KHBARN COc1ccc(NC(=O)CSc2nnc(COc3ccc([N+](=O)[O-])c(C)c3)n2C[C@@H]2CCCO2)cc1 ZINC000020352834 553640269 /nfs/dbraw/zinc/64/02/69/553640269.db2.gz DSZNVVTYTFRCSO-FQEVSTJZSA-N 0 0 513.576 3.992 50 5 KHBARN COc1ccc(NC(=O)CSc2nnc(COc3ccc([N+](=O)[O-])c(C)c3)n2C[C@H]2CCCO2)cc1 ZINC000020352837 553640214 /nfs/dbraw/zinc/64/02/14/553640214.db2.gz DSZNVVTYTFRCSO-HXUWFJFHSA-N 0 0 513.576 3.992 50 5 KHBARN COCCN1C(=O)c2ccccc2[C@H](C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)[C@@H]1c1cccs1 ZINC000020508013 553667906 /nfs/dbraw/zinc/66/79/06/553667906.db2.gz OTJJLVAVBQLNHL-DQEYMECFSA-N 0 0 520.611 3.932 50 5 KHBARN COCCN1C(=O)c2ccccc2[C@H](C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)[C@H]1c1cccs1 ZINC000020508016 553668033 /nfs/dbraw/zinc/66/80/33/553668033.db2.gz OTJJLVAVBQLNHL-LOSJGSFVSA-N 0 0 520.611 3.932 50 5 KHBARN COCCN1C(=O)c2ccccc2[C@@H](C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)[C@@H]1c1cccs1 ZINC000020508019 553667911 /nfs/dbraw/zinc/66/79/11/553667911.db2.gz OTJJLVAVBQLNHL-RPBOFIJWSA-N 0 0 520.611 3.932 50 5 KHBARN COCCN1C(=O)c2ccccc2[C@@H](C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)[C@H]1c1cccs1 ZINC000020508021 553667897 /nfs/dbraw/zinc/66/78/97/553667897.db2.gz OTJJLVAVBQLNHL-JWQCQUIFSA-N 0 0 520.611 3.932 50 5 KHBARN O=C(NC[C@@H]1CCCO1)c1ccc2c(c1)nc(SCc1ccc([N+](=O)[O-])cc1)n(C[C@@H]1CCCO1)c2=O ZINC000020644315 553684321 /nfs/dbraw/zinc/68/43/21/553684321.db2.gz MZCCHBVNUMWETF-SFTDATJTSA-N 0 0 524.599 3.685 50 5 KHBARN O=C(NC[C@H]1CCCO1)c1ccc2c(c1)nc(SCc1ccc([N+](=O)[O-])cc1)n(C[C@@H]1CCCO1)c2=O ZINC000020644318 553684341 /nfs/dbraw/zinc/68/43/41/553684341.db2.gz MZCCHBVNUMWETF-RTWAWAEBSA-N 0 0 524.599 3.685 50 5 KHBARN O=C(NC[C@@H]1CCCO1)c1ccc2c(c1)nc(SCc1ccc([N+](=O)[O-])cc1)n(C[C@H]1CCCO1)c2=O ZINC000020644321 553684348 /nfs/dbraw/zinc/68/43/48/553684348.db2.gz MZCCHBVNUMWETF-LEWJYISDSA-N 0 0 524.599 3.685 50 5 KHBARN O=C(NC[C@H]1CCCO1)c1ccc2c(c1)nc(SCc1ccc([N+](=O)[O-])cc1)n(C[C@H]1CCCO1)c2=O ZINC000020644323 553684347 /nfs/dbraw/zinc/68/43/47/553684347.db2.gz MZCCHBVNUMWETF-NHCUHLMSSA-N 0 0 524.599 3.685 50 5 KHBARN O=C(Cc1ccc(-n2c(=O)c3ccccc3[nH]c2=S)cc1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 ZINC000020644776 553685070 /nfs/dbraw/zinc/68/50/70/553685070.db2.gz MBHHPSWQYMYFGC-UHFFFAOYSA-N 0 0 501.568 3.848 50 5 KHBARN COc1cc(NC(=O)c2ccc(N3C[C@H]4C[C@@H](C3)c3cccc(=O)n3C4)c([N+](=O)[O-])c2)cc(OC)c1OC ZINC000020663223 553685951 /nfs/dbraw/zinc/68/59/51/553685951.db2.gz VEUVHJBSMQRDHN-AEFFLSMTSA-N 0 0 520.542 3.658 50 5 KHBARN O=C(c1ccc(S(=O)(=O)Cc2cc(F)ccc2F)c([N+](=O)[O-])c1)N1CCN(c2ccccc2)CC1 ZINC000020663607 553686120 /nfs/dbraw/zinc/68/61/20/553686120.db2.gz VPJJKDXTXCWYBJ-UHFFFAOYSA-N 0 0 501.511 3.809 50 5 KHBARN COc1ccc(CCNc2ccc(C(=O)N3C[C@H]4C[C@@H](C3)c3cccc(=O)n3C4)cc2[N+](=O)[O-])cc1OC ZINC000020663928 553686056 /nfs/dbraw/zinc/68/60/56/553686056.db2.gz LRNXCPRIXDTKEN-CTNGQTDRSA-N 0 0 518.570 3.688 50 5 KHBARN Cc1c(C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)sc2ncn(Cc3ccccc3F)c(=O)c12 ZINC000020741003 553695278 /nfs/dbraw/zinc/69/52/78/553695278.db2.gz DDGZOVXRULFCAR-UHFFFAOYSA-N 0 0 507.547 3.824 50 5 KHBARN Cc1c(C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)sc2ncn(Cc3cccc(F)c3)c(=O)c12 ZINC000020741086 553695213 /nfs/dbraw/zinc/69/52/13/553695213.db2.gz HKDDLANQYGLSOB-UHFFFAOYSA-N 0 0 507.547 3.824 50 5 KHBARN O=[N+]([O-])c1ccc(N2CCN(S(=O)(=O)c3cc(Br)c(Br)s3)CC2)cc1 ZINC000020757686 553695466 /nfs/dbraw/zinc/69/54/66/553695466.db2.gz JSBNOYRKPFQJCW-UHFFFAOYSA-N 0 0 511.217 3.692 50 5 KHBARN CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)S(=O)(=O)c1ccc([N+](=O)[O-])cc1 ZINC000022050767 553723575 /nfs/dbraw/zinc/72/35/75/553723575.db2.gz CQGKCZKCWMWXQP-XZOQPEGZSA-N 0 0 521.636 3.738 50 5 in-vitro KHBARN O=C(N[C@H](NC(=S)NCc1ccccc1)C(Cl)(Cl)Cl)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 ZINC000022205152 1066192845 /nfs/dbraw/zinc/19/28/45/1066192845.db2.gz AKBVAGPQJCDZPU-OAHLLOKOSA-N 0 0 506.755 3.593 50 5 KHBARN O=C(N[C@@H](NC(=S)NCc1ccccc1)C(Cl)(Cl)Cl)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 ZINC000022205154 1066192942 /nfs/dbraw/zinc/19/29/42/1066192942.db2.gz AKBVAGPQJCDZPU-HNNXBMFYSA-N 0 0 506.755 3.593 50 5 KHBARN Cc1nn(Cc2c(C)onc2C(=O)N2CCN(Cc3cccc(C(F)(F)F)c3)CC2)c(C)c1[N+](=O)[O-] ZINC000022830263 553754661 /nfs/dbraw/zinc/75/46/61/553754661.db2.gz XXOGLYKVQHGOBT-UHFFFAOYSA-N 0 0 506.485 3.730 50 5 KHBARN CCOC(=O)[C@H](c1cc(OC)ccc1OC)[C@H]1C=C[C@H](NS(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)C1 ZINC000023427072 553775351 /nfs/dbraw/zinc/77/53/51/553775351.db2.gz GTJXUOHZVIPYNA-DFFLPILJSA-N 0 0 524.979 3.835 50 5 KHBARN CCOC(=O)[C@H](c1cc(OC)ccc1OC)[C@@H]1C=C[C@H](NS(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)C1 ZINC000023427079 553775293 /nfs/dbraw/zinc/77/52/93/553775293.db2.gz GTJXUOHZVIPYNA-GTQRCTGISA-N 0 0 524.979 3.835 50 5 KHBARN O=[N+]([O-])c1cccc(S(=O)(=O)N2CCN(CCO[C@@H](c3ccccc3)c3ccc(F)c(F)c3)CC2)c1 ZINC000023452425 553782744 /nfs/dbraw/zinc/78/27/44/553782744.db2.gz QMDCTZXUIWOIJW-VWLOTQADSA-N 0 0 517.554 3.986 50 5 KHBARN O=[N+]([O-])c1cccc(S(=O)(=O)N2CCN(CCO[C@H](c3ccccc3)c3ccc(F)c(F)c3)CC2)c1 ZINC000023452429 553782765 /nfs/dbraw/zinc/78/27/65/553782765.db2.gz QMDCTZXUIWOIJW-RUZDIDTESA-N 0 0 517.554 3.986 50 5 KHBARN CCOC(=O)c1nc2cc(Cl)c(Cl)cc2nc1N1CCCN(C(=O)c2ccc([N+](=O)[O-])o2)CC1 ZINC000023456234 553784106 /nfs/dbraw/zinc/78/41/06/553784106.db2.gz BCIBMDBJTCWXJL-UHFFFAOYSA-N 0 0 508.318 3.967 50 5 KHBARN COc1ccc(-c2csc3ncnc(N4CCN(S(=O)(=O)c5ccccc5[N+](=O)[O-])CC4)c23)cc1 ZINC000024770121 553792145 /nfs/dbraw/zinc/79/21/45/553792145.db2.gz PCBVFJHLIRBLBQ-UHFFFAOYSA-N 0 0 511.585 3.786 50 5 KHBARN CC(C)(C)c1ccc(-c2ccnc3nc(N4CCN(S(=O)(=O)c5cccc([N+](=O)[O-])c5)CC4)nn32)cc1 ZINC000025160439 553802084 /nfs/dbraw/zinc/80/20/84/553802084.db2.gz HNJOONJYHYVDJC-UHFFFAOYSA-N 0 0 521.603 3.508 50 5 KHBARN COc1ccc(NC(=O)COC(=O)c2cc(S(=O)(=O)Nc3cccc(C)c3)ccc2C)c([N+](=O)[O-])c1 ZINC000025514238 553809535 /nfs/dbraw/zinc/80/95/35/553809535.db2.gz NSKIMJCLEZOKQZ-UHFFFAOYSA-N 0 0 513.528 3.817 50 5 KHBARN CC(C)Oc1ccc([N+](=O)[O-])cc1C(=O)N1CCN(C(=O)c2cc([N+](=O)[O-])ccc2OC(C)C)CC1 ZINC000025560877 553810383 /nfs/dbraw/zinc/81/03/83/553810383.db2.gz KQVAQOIZCIZVOB-UHFFFAOYSA-N 0 0 500.508 3.676 50 5 KHBARN COc1ccccc1NC(=O)c1nc2ccc([N+](=O)[O-])cc2nc1CC(=O)C(=O)Nc1ccccc1F ZINC000025573839 553810441 /nfs/dbraw/zinc/81/04/41/553810441.db2.gz QDTWARZGXPJNNK-UHFFFAOYSA-N 0 0 503.446 3.688 50 5 KHBARN COc1ccc(NC(=O)C(=O)Cc2nc3cc([N+](=O)[O-])ccc3nc2C(=O)Nc2ccccc2OC)cc1 ZINC000025574377 553810358 /nfs/dbraw/zinc/81/03/58/553810358.db2.gz PNRCNMPOISVJCQ-UHFFFAOYSA-N 0 0 515.482 3.558 50 5 KHBARN CCOc1ccccc1NC(=O)C[C@H]1C(=O)Nc2ccccc2N1S(=O)(=O)c1cccc([N+](=O)[O-])c1 ZINC000026967851 553822912 /nfs/dbraw/zinc/82/29/12/553822912.db2.gz FHTFYBFQVNZIRN-NRFANRHFSA-N 0 0 510.528 3.538 50 5 KHBARN CCOc1ccccc1NC(=O)C[C@@H]1C(=O)Nc2ccccc2N1S(=O)(=O)c1cccc([N+](=O)[O-])c1 ZINC000026967861 553822867 /nfs/dbraw/zinc/82/28/67/553822867.db2.gz FHTFYBFQVNZIRN-OAQYLSRUSA-N 0 0 510.528 3.538 50 5 KHBARN Cc1ccc(C(=O)N/C(=C/c2ccc(-c3ccccc3[N+](=O)[O-])o2)C(=O)NCCCN2CCOCC2)cc1 ZINC000027016903 553823092 /nfs/dbraw/zinc/82/30/92/553823092.db2.gz AFLHKXKIHZKSTC-LYBHJNIJSA-N 0 0 518.570 3.773 50 5 KHBARN CCOC(=O)c1ccc(NC(=O)C[C@H]2C(=O)Nc3ccccc3N2C(=O)c2cccc([N+](=O)[O-])c2)cc1 ZINC000027025221 553824611 /nfs/dbraw/zinc/82/46/11/553824611.db2.gz WMMUZSWOLUJJSM-QFIPXVFZSA-N 0 0 502.483 3.768 50 5 KHBARN CCOC(=O)c1ccc(NC(=O)C[C@@H]2C(=O)Nc3ccccc3N2C(=O)c2cccc([N+](=O)[O-])c2)cc1 ZINC000027025225 553824580 /nfs/dbraw/zinc/82/45/80/553824580.db2.gz WMMUZSWOLUJJSM-JOCHJYFZSA-N 0 0 502.483 3.768 50 5 KHBARN CCOC(=O)c1ccc(NC(=O)C[C@H]2C(=O)Nc3ccccc3N2C(=O)c2ccc([N+](=O)[O-])cc2)cc1 ZINC000027025647 553824889 /nfs/dbraw/zinc/82/48/89/553824889.db2.gz GKLARHMBJAPGIY-QFIPXVFZSA-N 0 0 502.483 3.768 50 5 KHBARN CCOC(=O)c1ccc(NC(=O)C[C@@H]2C(=O)Nc3ccccc3N2C(=O)c2ccc([N+](=O)[O-])cc2)cc1 ZINC000027025652 553824852 /nfs/dbraw/zinc/82/48/52/553824852.db2.gz GKLARHMBJAPGIY-JOCHJYFZSA-N 0 0 502.483 3.768 50 5 KHBARN CCOC(=O)[C@@H](Cc1ccc(O)cc1)Nc1ccc(S(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1[N+](=O)[O-] ZINC000027498777 553826440 /nfs/dbraw/zinc/82/64/40/553826440.db2.gz IVVPDQNNZLDXGN-OAQYLSRUSA-N 0 0 515.500 3.628 50 5 KHBARN CCOC(=O)[C@H](Cc1ccc(O)cc1)Nc1ccc(S(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1[N+](=O)[O-] ZINC000027498781 553826377 /nfs/dbraw/zinc/82/63/77/553826377.db2.gz IVVPDQNNZLDXGN-NRFANRHFSA-N 0 0 515.500 3.628 50 5 KHBARN Cc1ccc(C(=O)Nc2nnc(CCS(=O)(=O)c3ccc(Br)cc3)s2)cc1[N+](=O)[O-] ZINC000027522777 553829344 /nfs/dbraw/zinc/82/93/44/553829344.db2.gz ITMZUVCVKRCVOH-UHFFFAOYSA-N 0 0 511.379 3.786 50 5 KHBARN COc1cc(-c2nc3ccccc3c(=O)n2NC(=O)C=Cc2ccc([N+](=O)[O-])cc2)cc(OC)c1OC ZINC000027527468 553830415 /nfs/dbraw/zinc/83/04/15/553830415.db2.gz WLHTZEYXKLDDJT-JLHYYAGUSA-N 0 0 502.483 3.781 50 5 KHBARN COc1ccc(OC)c([C@@H]2[C@@H](N3C(=O)c4ccc([N+](=O)[O-])cc4C3=O)C(=O)N2c2ccc(C)c(F)c2)c1 ZINC000027527633 553830494 /nfs/dbraw/zinc/83/04/94/553830494.db2.gz YRPWNPMRBSVHKS-DHIUTWEWSA-N 0 0 505.458 3.812 50 5 KHBARN COc1ccc(OC)c([C@H]2[C@@H](N3C(=O)c4ccc([N+](=O)[O-])cc4C3=O)C(=O)N2c2ccc(C)c(F)c2)c1 ZINC000027527634 553830601 /nfs/dbraw/zinc/83/06/01/553830601.db2.gz YRPWNPMRBSVHKS-XZOQPEGZSA-N 0 0 505.458 3.812 50 5 KHBARN COc1ccc(OC)c([C@@H]2[C@H](N3C(=O)c4ccc([N+](=O)[O-])cc4C3=O)C(=O)N2c2ccc(C)c(F)c2)c1 ZINC000027527635 553830632 /nfs/dbraw/zinc/83/06/32/553830632.db2.gz YRPWNPMRBSVHKS-PKTZIBPZSA-N 0 0 505.458 3.812 50 5 KHBARN COc1ccc(OC)c([C@H]2[C@H](N3C(=O)c4ccc([N+](=O)[O-])cc4C3=O)C(=O)N2c2ccc(C)c(F)c2)c1 ZINC000027527636 553830713 /nfs/dbraw/zinc/83/07/13/553830713.db2.gz YRPWNPMRBSVHKS-GOTSBHOMSA-N 0 0 505.458 3.812 50 5 KHBARN COc1ccc([C@@H]2[C@@H](N3C(=O)c4cccc([N+](=O)[O-])c4C3=O)C(=O)N2c2ccc(C)c(C)c2)cc1OC ZINC000027527691 553830524 /nfs/dbraw/zinc/83/05/24/553830524.db2.gz AZJMUZHUCMLITQ-DNQXCXABSA-N 0 0 501.495 3.982 50 5 KHBARN COc1ccc([C@H]2[C@@H](N3C(=O)c4cccc([N+](=O)[O-])c4C3=O)C(=O)N2c2ccc(C)c(C)c2)cc1OC ZINC000027527692 553830507 /nfs/dbraw/zinc/83/05/07/553830507.db2.gz AZJMUZHUCMLITQ-BJKOFHAPSA-N 0 0 501.495 3.982 50 5 KHBARN COc1ccc([C@@H]2[C@H](N3C(=O)c4cccc([N+](=O)[O-])c4C3=O)C(=O)N2c2ccc(C)c(C)c2)cc1OC ZINC000027527693 553830729 /nfs/dbraw/zinc/83/07/29/553830729.db2.gz AZJMUZHUCMLITQ-RPWUZVMVSA-N 0 0 501.495 3.982 50 5 KHBARN COc1ccc([C@H]2[C@H](N3C(=O)c4cccc([N+](=O)[O-])c4C3=O)C(=O)N2c2ccc(C)c(C)c2)cc1OC ZINC000027527694 553830651 /nfs/dbraw/zinc/83/06/51/553830651.db2.gz AZJMUZHUCMLITQ-ZEQRLZLVSA-N 0 0 501.495 3.982 50 5 KHBARN COc1ccc([C@@H]2[C@@H](N3C(=O)c4cccc([N+](=O)[O-])c4C3=O)C(=O)N2c2ccc(C)c(F)c2)cc1OC ZINC000027527706 553830585 /nfs/dbraw/zinc/83/05/85/553830585.db2.gz QIQDTFMKHVHCBG-DHIUTWEWSA-N 0 0 505.458 3.812 50 5 KHBARN COc1ccc([C@H]2[C@@H](N3C(=O)c4cccc([N+](=O)[O-])c4C3=O)C(=O)N2c2ccc(C)c(F)c2)cc1OC ZINC000027527707 553830662 /nfs/dbraw/zinc/83/06/62/553830662.db2.gz QIQDTFMKHVHCBG-XZOQPEGZSA-N 0 0 505.458 3.812 50 5 KHBARN COc1ccc([C@@H]2[C@H](N3C(=O)c4cccc([N+](=O)[O-])c4C3=O)C(=O)N2c2ccc(C)c(F)c2)cc1OC ZINC000027527708 553830623 /nfs/dbraw/zinc/83/06/23/553830623.db2.gz QIQDTFMKHVHCBG-PKTZIBPZSA-N 0 0 505.458 3.812 50 5 KHBARN COc1ccc([C@H]2[C@H](N3C(=O)c4cccc([N+](=O)[O-])c4C3=O)C(=O)N2c2ccc(C)c(F)c2)cc1OC ZINC000027527709 553830483 /nfs/dbraw/zinc/83/04/83/553830483.db2.gz QIQDTFMKHVHCBG-GOTSBHOMSA-N 0 0 505.458 3.812 50 5 KHBARN COc1ccc([N+](=O)[O-])cc1NC(=O)c1sc2ncnc(N3CCN(c4ccccn4)CC3)c2c1C ZINC000027534498 553832600 /nfs/dbraw/zinc/83/26/00/553832600.db2.gz HIRQIWBBMIEMOW-UHFFFAOYSA-N 0 0 505.560 3.890 50 5 KHBARN O=c1oc(=O)c2c(Br)c(Br)c3c(=O)oc(=O)c4c(Br)c(Br)c1c2c43 ZINC000029491961 553845207 /nfs/dbraw/zinc/84/52/07/553845207.db2.gz AYAULFUIPANQMY-UHFFFAOYSA-N 0 0 583.764 3.699 50 5 KHBARN O=C(c1ccc(I)c([N+](=O)[O-])c1)c1ccc(I)c([N+](=O)[O-])c1 ZINC000029492016 553845380 /nfs/dbraw/zinc/84/53/80/553845380.db2.gz SCBSJDSCYUMSHS-UHFFFAOYSA-N 0 0 524.008 3.943 50 5 KHBARN O=C1[C@H](N2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)[C@H](c2ccc3c(c2)OCO3)N1c1ccc(Cl)cc1[N+](=O)[O-] ZINC000029747475 553847547 /nfs/dbraw/zinc/84/75/47/553847547.db2.gz YGFCPMZQLHOZJN-LEWJYISDSA-N 0 0 536.840 3.638 50 5 KHBARN O=C1[C@H](N2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)[C@@H](c2ccc3c(c2)OCO3)N1c1ccc(Cl)cc1[N+](=O)[O-] ZINC000029747477 553847537 /nfs/dbraw/zinc/84/75/37/553847537.db2.gz YGFCPMZQLHOZJN-NHCUHLMSSA-N 0 0 536.840 3.638 50 5 KHBARN O=C1[C@@H](N2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)[C@H](c2ccc3c(c2)OCO3)N1c1ccc(Cl)cc1[N+](=O)[O-] ZINC000029747478 553847609 /nfs/dbraw/zinc/84/76/09/553847609.db2.gz YGFCPMZQLHOZJN-SFTDATJTSA-N 0 0 536.840 3.638 50 5 KHBARN O=C1[C@@H](N2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)[C@@H](c2ccc3c(c2)OCO3)N1c1ccc(Cl)cc1[N+](=O)[O-] ZINC000029747479 553847626 /nfs/dbraw/zinc/84/76/26/553847626.db2.gz YGFCPMZQLHOZJN-RTWAWAEBSA-N 0 0 536.840 3.638 50 5 KHBARN COc1cc2c(cc1OC)[C@@H](C(=O)N1CCN(c3ccc([N+](=O)[O-])cc3)CC1)[C@H]1c3ccccc3CCN1C2=O ZINC000029752604 553853987 /nfs/dbraw/zinc/85/39/87/553853987.db2.gz SVAKKIHPYUILOM-VSGBNLITSA-N 0 0 542.592 3.798 50 5 KHBARN COc1cc2c(cc1OC)[C@H](C(=O)N1CCN(c3ccc([N+](=O)[O-])cc3)CC1)[C@H]1c3ccccc3CCN1C2=O ZINC000029752606 553854030 /nfs/dbraw/zinc/85/40/30/553854030.db2.gz SVAKKIHPYUILOM-WUFINQPMSA-N 0 0 542.592 3.798 50 5 KHBARN COc1cc2c(cc1OC)[C@@H](C(=O)N1CCN(c3ccc([N+](=O)[O-])cc3)CC1)[C@@H]1c3ccccc3CCN1C2=O ZINC000029752608 553854034 /nfs/dbraw/zinc/85/40/34/553854034.db2.gz SVAKKIHPYUILOM-IZLXSDGUSA-N 0 0 542.592 3.798 50 5 KHBARN COc1cc2c(cc1OC)[C@H](C(=O)N1CCN(c3ccc([N+](=O)[O-])cc3)CC1)[C@@H]1c3ccccc3CCN1C2=O ZINC000029752610 553853984 /nfs/dbraw/zinc/85/39/84/553853984.db2.gz SVAKKIHPYUILOM-NSOVKSMOSA-N 0 0 542.592 3.798 50 5 KHBARN CCOC(=O)c1cc2c(=O)n3ccccc3nc2n(C)/c1=N\C(=O)CCOc1ccc(Cl)cc1Cl ZINC000031936966 553862127 /nfs/dbraw/zinc/86/21/27/553862127.db2.gz WZHVSMWKCVHZIJ-SLMZUGIISA-N 0 0 515.353 3.566 50 5 KHBARN CCOC(=O)c1cc2c(=O)n3ccccc3nc2n(C)/c1=N\C(=O)[C@@H](C)Oc1ccc(Cl)cc1Cl ZINC000031937316 553862325 /nfs/dbraw/zinc/86/23/25/553862325.db2.gz GBRVGXRAGZNRHV-AODVPYLJSA-N 0 0 515.353 3.565 50 5 KHBARN CCOC(=O)c1cc2c(=O)n3ccccc3nc2n(C)/c1=N\C(=O)[C@H](C)Oc1ccc(Cl)cc1Cl ZINC000031937318 553862312 /nfs/dbraw/zinc/86/23/12/553862312.db2.gz GBRVGXRAGZNRHV-VKRVNKPYSA-N 0 0 515.353 3.565 50 5 KHBARN COCCNC(=O)c1ccc2c(c1)nc(SCc1cccc([N+](=O)[O-])c1)n(-c1ccc(OC)cc1)c2=O ZINC000033077716 553906881 /nfs/dbraw/zinc/90/68/81/553906881.db2.gz HDLHJFDREOVEPK-UHFFFAOYSA-N 0 0 520.567 3.971 50 5 KHBARN COCCNC(=O)c1ccc2c(c1)nc(SCc1ccc([N+](=O)[O-])cc1)n(-c1ccc(OC)cc1)c2=O ZINC000033077721 553906893 /nfs/dbraw/zinc/90/68/93/553906893.db2.gz OZNZOBOWJKNHGA-UHFFFAOYSA-N 0 0 520.567 3.971 50 5 KHBARN COCCNC(=O)c1ccc2c(c1)nc(SCc1cccc([N+](=O)[O-])c1)n(-c1cccc(OC)c1)c2=O ZINC000033077781 553907236 /nfs/dbraw/zinc/90/72/36/553907236.db2.gz HQDNUVWCWFWQEV-UHFFFAOYSA-N 0 0 520.567 3.971 50 5 KHBARN COCCNC(=O)c1ccc2c(c1)nc(SCc1ccc([N+](=O)[O-])cc1)n(-c1cccc(OC)c1)c2=O ZINC000033077786 553907307 /nfs/dbraw/zinc/90/73/07/553907307.db2.gz YGPHYCUHEDREQA-UHFFFAOYSA-N 0 0 520.567 3.971 50 5 KHBARN O=C(Nc1nnc(CCOCCc2nnc(NC(=O)c3ccc([N+](=O)[O-])cc3)s2)s1)c1ccc([N+](=O)[O-])cc1 ZINC000033353012 553922922 /nfs/dbraw/zinc/92/29/22/553922922.db2.gz RRUPSMVMPJGRLO-UHFFFAOYSA-N 0 0 570.569 3.512 50 5 KHBARN O=C1c2cc(S(=O)(=O)N3CCCCCC3)cc([N+](=O)[O-])c2-c2c1cc(S(=O)(=O)N1CCCCCC1)cc2[N+](=O)[O-] ZINC000033353144 553923503 /nfs/dbraw/zinc/92/35/03/553923503.db2.gz NHBLVOVKYNNUNP-UHFFFAOYSA-N 0 0 592.652 3.844 50 5 KHBARN Cc1nonc1OCCN(CCNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(=O)c1cc(F)c(F)cc1Cl ZINC000033353272 553924198 /nfs/dbraw/zinc/92/41/98/553924198.db2.gz MJNXVVWRQPAPDW-UHFFFAOYSA-N 0 0 526.840 3.759 50 5 KHBARN O=C(c1ccc(Cl)cc1)c1c2c(cc3c(=O)n(-c4cccc([N+](=O)[O-])c4)c(=O)c31)c(=O)n(-c1cccc([N+](=O)[O-])c1)c2=O ZINC000033353304 553924515 /nfs/dbraw/zinc/92/45/15/553924515.db2.gz XBCQWDJEIMDSLM-UHFFFAOYSA-N 0 0 596.895 3.592 50 5 KHBARN O=C(CN1C(=O)S/C(=C\c2cccc([N+](=O)[O-])c2)C1=O)CN1C(=O)S/C(=C\c2cccc([N+](=O)[O-])c2)C1=O ZINC000033354143 553928555 /nfs/dbraw/zinc/92/85/55/553928555.db2.gz OVYBSFGARPAFDK-JZAWIKSFSA-N 0 0 554.518 3.845 50 5 KHBARN Cc1c(C2(c3c(C)n(C)n(-c4ccccc4)c3=O)c3cc([N+](=O)[O-])cc(C)c3NC2=O)c(=O)n(-c2ccccc2)n1C ZINC000033355007 553932827 /nfs/dbraw/zinc/93/28/27/553932827.db2.gz NLVAWVXHRUCHFS-UHFFFAOYSA-N 0 0 564.602 3.785 50 5 KHBARN O=[N+]([O-])c1ccc(N2CCN(S(=O)(=O)c3ccc(Br)cc3)CC2)cc1NCc1cccnc1 ZINC000033355579 553935475 /nfs/dbraw/zinc/93/54/75/553935475.db2.gz ZJOAFWAEAXETKZ-UHFFFAOYSA-N 0 0 532.420 3.875 50 5 KHBARN Cc1ccc(S(=O)(=O)c2nnn3c2nc(N2CCN(c4ccc([N+](=O)[O-])cc4)CC2)c2ccccc23)cc1 ZINC000033355735 553936708 /nfs/dbraw/zinc/93/67/08/553936708.db2.gz MIIGQHWVVIVRQY-UHFFFAOYSA-N 0 0 529.582 3.654 50 5 KHBARN CC(C)(C)OC(=O)N1CCC(c2c(C(=O)N3CCN(c4ncccn4)CC3)cnn2-c2ccc([N+](=O)[O-])cc2)CC1 ZINC000033355773 553936943 /nfs/dbraw/zinc/93/69/43/553936943.db2.gz WHQWHPPDZYTTJB-UHFFFAOYSA-N 0 0 562.631 3.647 50 5 KHBARN COc1cc2nc(SCC(=O)Nc3cc(C)[nH]n3)n3nc(-c4ccc([N+](=O)[O-])cc4)nc3c2cc1OC ZINC000033356338 553940609 /nfs/dbraw/zinc/94/06/09/553940609.db2.gz JIOHMNOSJLSKJQ-UHFFFAOYSA-N 0 0 520.531 3.632 50 5 KHBARN O=C(c1ccc(CS(=O)(=O)c2ccc(Br)cc2)o1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 ZINC000033356396 553941105 /nfs/dbraw/zinc/94/11/05/553941105.db2.gz MJHVZKYUWOBSDX-UHFFFAOYSA-N 0 0 534.388 3.887 50 5 KHBARN CCOC(=O)[C@@H]1CCCN(C(=O)c2ccc(S(=O)(=O)c3ccc(Br)cc3)c([N+](=O)[O-])c2)C1 ZINC000033356894 553945460 /nfs/dbraw/zinc/94/54/60/553945460.db2.gz AMYCBMPHQHHMCA-OAHLLOKOSA-N 0 0 525.377 3.605 50 5 KHBARN CCOC(=O)[C@H]1CCCN(C(=O)c2ccc(S(=O)(=O)c3ccc(Br)cc3)c([N+](=O)[O-])c2)C1 ZINC000033356896 553945555 /nfs/dbraw/zinc/94/55/55/553945555.db2.gz AMYCBMPHQHHMCA-HNNXBMFYSA-N 0 0 525.377 3.605 50 5 KHBARN CS(=O)(=O)N(Cc1cccc([N+](=O)[O-])c1)n1c(=O)c2ccccc2nc1SCc1cccc([N+](=O)[O-])c1 ZINC000033357904 553951911 /nfs/dbraw/zinc/95/19/11/553951911.db2.gz UWGBUGPPBVRMKU-UHFFFAOYSA-N 0 0 541.567 3.603 50 5 KHBARN CCOC(=O)c1c2c(sc1NC(=O)CSc1nnc(CNC(=O)c3ccc([N+](=O)[O-])cc3)n1C)CCCCC2 ZINC000033357979 553952569 /nfs/dbraw/zinc/95/25/69/553952569.db2.gz SIQKEXWKEWZUCH-UHFFFAOYSA-N 0 0 572.669 3.891 50 5 KHBARN O=C(Nc1cc(C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)ccc1N1C[C@H]2C[C@@H](C1)c1cccc(=O)n1C2)c1cccnc1 ZINC000033358161 553953357 /nfs/dbraw/zinc/95/33/57/553953357.db2.gz SRWRAFHTKKLOLO-BVAGGSTKSA-N 0 0 619.682 3.990 50 5 KHBARN CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4ccccc4[N+](=O)[O-])o3)c(=O)n2[C@@H]1c1ccccc1 ZINC000033400210 553958707 /nfs/dbraw/zinc/95/87/07/553958707.db2.gz KHVYAHMGLHLODJ-WLGHQHAYSA-N 0 0 515.547 3.967 50 5 KHBARN CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4ccccc4[N+](=O)[O-])o3)c(=O)n2[C@H]1c1ccccc1 ZINC000033400212 553958744 /nfs/dbraw/zinc/95/87/44/553958744.db2.gz KHVYAHMGLHLODJ-NLZIUFDSSA-N 0 0 515.547 3.967 50 5 KHBARN O=C(/C=C\c1cc([N+](=O)[O-])ccc1OC(F)F)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl ZINC000033468323 1066500596 /nfs/dbraw/zinc/50/05/96/1066500596.db2.gz JNAIAGFVHDPYKT-BHQIHCQQSA-N 0 0 517.894 3.522 50 5 KHBARN Cc1ccc(NC(=O)[C@@H](OC(=O)CNS(=O)(=O)/C=C\c2ccccc2)c2ccccc2)c([N+](=O)[O-])c1 ZINC000033497182 1066500407 /nfs/dbraw/zinc/50/04/07/1066500407.db2.gz FOIBACWBTLMMSN-XYSUMVETSA-N 0 0 509.540 3.717 50 5 KHBARN Cc1ccc(NC(=O)[C@H](OC(=O)CNS(=O)(=O)/C=C\c2ccccc2)c2ccccc2)c([N+](=O)[O-])c1 ZINC000033497183 1066500497 /nfs/dbraw/zinc/50/04/97/1066500497.db2.gz FOIBACWBTLMMSN-DJKHGBOQSA-N 0 0 509.540 3.717 50 5 KHBARN O=C(/C=C\c1ccccc1[N+](=O)[O-])OCC(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl ZINC000033508738 1066500530 /nfs/dbraw/zinc/50/05/30/1066500530.db2.gz CDOZHRYMUYWCMD-FLIBITNWSA-N 0 0 507.952 3.618 50 5 KHBARN O=C(NCCN1C(=O)S/C(=C/c2ccc([N+](=O)[O-])cc2)C1=O)c1cc([N+](=O)[O-])ccc1N1CCCC1 ZINC000033560742 553962593 /nfs/dbraw/zinc/96/25/93/553962593.db2.gz OLGOXZYBHURASX-DEDYPNTBSA-N 0 0 511.516 3.570 50 5 KHBARN Cc1c(NC(=O)[C@@H](C)OC(=O)c2ccc(N3CCC[C@H](C)C3)c([N+](=O)[O-])c2)c(=O)n(-c2ccccc2)n1C ZINC000033655014 553966251 /nfs/dbraw/zinc/96/62/51/553966251.db2.gz AYEQGFQSWMARQI-PKOBYXMFSA-N 0 0 521.574 3.813 50 5 KHBARN COc1ccc(NC(=O)COC(=O)c2cccc(NS(=O)(=O)/C=C\c3ccccc3)c2)c([N+](=O)[O-])c1 ZINC000033703170 1066500397 /nfs/dbraw/zinc/50/03/97/1066500397.db2.gz NSNJNCVZVJOCPR-SEYXRHQNSA-N 0 0 511.512 3.812 50 5 KHBARN COc1ccc(C(=O)C2=C3C(O)N(c4ccc([N+](=O)[O-])cc4C)C(=O)[C@H]3[C@@H]3c4ccccc4C=NN23)cc1 ZINC000034261913 553981208 /nfs/dbraw/zinc/98/12/08/553981208.db2.gz LJGVDAQGRCKZFB-NGSHPTGOSA-N 0 0 510.506 3.673 50 5 KHBARN O=C(c1coc(CN2CCN(Cc3cc([N+](=O)[O-])ccc3Cl)CC2)n1)N1CCN(c2ccccc2)CC1 ZINC000034678394 553983983 /nfs/dbraw/zinc/98/39/83/553983983.db2.gz CDLGZPJBYVDWJX-UHFFFAOYSA-N 0 0 525.009 3.516 50 5 KHBARN Cc1ccc(CN(C(=O)c2ccc([N+](=O)[O-])cc2)c2cccc(CC(=O)NCCN3CCOCC3)c2)cc1 ZINC000034685518 553986585 /nfs/dbraw/zinc/98/65/85/553986585.db2.gz WJGPUKFNXCXZRO-UHFFFAOYSA-N 0 0 516.598 3.741 50 5 KHBARN COc1ccc(Cn2c(=O)c3c(ncn3Cc3cccc([N+](=O)[O-])c3)n(-c3ccc(F)cc3)c2=O)cc1 ZINC000034694193 553990830 /nfs/dbraw/zinc/99/08/30/553990830.db2.gz MWAJDGGAOGANLM-UHFFFAOYSA-N 0 0 501.474 3.501 50 5 KHBARN COc1ccc(C(=O)N2CCN(c3nc4ccccc4c4nnc(-c5ccccc5[N+](=O)[O-])n43)CC2)cc1 ZINC000034700542 553992879 /nfs/dbraw/zinc/99/28/79/553992879.db2.gz JAHRMUOHDUZKPA-UHFFFAOYSA-N 0 0 509.526 3.824 50 5 KHBARN COc1ccccc1C(=O)N1CCN(c2nc3ccccc3c3nnc(-c4ccccc4[N+](=O)[O-])n32)CC1 ZINC000034700547 553992856 /nfs/dbraw/zinc/99/28/56/553992856.db2.gz QDMHKGNGQWCFQV-UHFFFAOYSA-N 0 0 509.526 3.824 50 5 KHBARN CCN(C)c1nc(N2CCN(c3ccccc3)CC2)nc2c1CN(C(=O)c1ccc(C)c([N+](=O)[O-])c1)CC2 ZINC000034756433 553999452 /nfs/dbraw/zinc/99/94/52/553999452.db2.gz XETKGUSBZNCUAX-UHFFFAOYSA-N 0 0 515.618 3.674 50 5 KHBARN Cc1ccc(C(=O)N2CCc3nc(N4CCOCC4)nc(Oc4ccc(F)cc4F)c3C2)cc1[N+](=O)[O-] ZINC000034758646 554000795 /nfs/dbraw/zinc/00/07/95/554000795.db2.gz STQBRUTZNNIDDV-UHFFFAOYSA-N 0 0 511.485 3.799 50 5 KHBARN Cc1ccc(C(=O)N2CCc3nc(N4CCN(C)CC4)nc(Oc4ccc(F)cc4F)c3C2)cc1[N+](=O)[O-] ZINC000034758717 554000701 /nfs/dbraw/zinc/00/07/01/554000701.db2.gz YTONCUKSZCGIHU-UHFFFAOYSA-N 0 0 524.528 3.714 50 5 KHBARN COc1ccccc1Oc1nc(N2CCOCC2)nc2c1CN(C(=O)c1ccc(C)c([N+](=O)[O-])c1)CC2 ZINC000034758792 554000755 /nfs/dbraw/zinc/00/07/55/554000755.db2.gz LVYNCVDDPXSSPS-UHFFFAOYSA-N 0 0 505.531 3.529 50 5 KHBARN Cc1ccc(C(=O)N2CCc3nc(N4CCN(C)CC4)nc(Oc4cccc(F)c4)c3C2)cc1[N+](=O)[O-] ZINC000034759765 554001291 /nfs/dbraw/zinc/00/12/91/554001291.db2.gz RDXPUFZGAWPWMZ-UHFFFAOYSA-N 0 0 506.538 3.575 50 5 KHBARN Cc1ccc(C(=O)N2CCc3nc(N4CCN(C)CC4)nc(Oc4ccc(F)c(F)c4)c3C2)cc1[N+](=O)[O-] ZINC000034760239 554001243 /nfs/dbraw/zinc/00/12/43/554001243.db2.gz UJLVTJXLWLVONZ-UHFFFAOYSA-N 0 0 524.528 3.714 50 5 KHBARN Cc1cc(Oc2nc(N3CCOCC3)nc3c2CN(C(=O)c2ccc(C)c([N+](=O)[O-])c2)CC3)ccc1F ZINC000034760331 554001618 /nfs/dbraw/zinc/00/16/18/554001618.db2.gz AJGQYLCWARGBFF-UHFFFAOYSA-N 0 0 507.522 3.968 50 5 KHBARN Cc1cc(Oc2nc(N3CCN(C)CC3)nc3c2CN(C(=O)c2ccc(C)c([N+](=O)[O-])c2)CC3)ccc1F ZINC000034760424 554001522 /nfs/dbraw/zinc/00/15/22/554001522.db2.gz BYIASEKLVCTUBD-UHFFFAOYSA-N 0 0 520.565 3.883 50 5 KHBARN COc1cc(/C=C2\NC(=O)N(CC(=O)Nc3ccc(C)cc3)C2=O)ccc1Oc1ccc([N+](=O)[O-])cn1 ZINC000034771618 554003765 /nfs/dbraw/zinc/00/37/65/554003765.db2.gz HRMXCMSSULCOOK-ODLFYWEKSA-N 0 0 503.471 3.631 50 5 KHBARN O=C(CN1CCc2sccc2[C@H]1c1ccccc1)N1CCCN(C(=O)c2cccc([N+](=O)[O-])c2)CC1 ZINC000034787188 554004530 /nfs/dbraw/zinc/00/45/30/554004530.db2.gz GSACQMBKJVFNOS-AREMUKBSSA-N 0 0 504.612 3.979 50 5 KHBARN O=C(CN1CCc2sccc2[C@@H]1c1ccccc1)N1CCCN(C(=O)c2cccc([N+](=O)[O-])c2)CC1 ZINC000034787191 554004449 /nfs/dbraw/zinc/00/44/49/554004449.db2.gz GSACQMBKJVFNOS-SANMLTNESA-N 0 0 504.612 3.979 50 5 KHBARN Cc1ccccc1[C@@H]1c2ccsc2CCN1CC(=O)N1CCN(C(=O)c2ccc([N+](=O)[O-])cc2)CC1 ZINC000034787652 554004734 /nfs/dbraw/zinc/00/47/34/554004734.db2.gz BXWOAAXZROWFDB-AREMUKBSSA-N 0 0 504.612 3.897 50 5 KHBARN Cc1ccccc1[C@H]1c2ccsc2CCN1CC(=O)N1CCN(C(=O)c2ccc([N+](=O)[O-])cc2)CC1 ZINC000034787655 554004991 /nfs/dbraw/zinc/00/49/91/554004991.db2.gz BXWOAAXZROWFDB-SANMLTNESA-N 0 0 504.612 3.897 50 5 KHBARN Cc1ccccc1[C@@H]1c2ccsc2CCN1CC(=O)N1CCN(C(=O)c2cccc([N+](=O)[O-])c2)CC1 ZINC000034787659 554004802 /nfs/dbraw/zinc/00/48/02/554004802.db2.gz LPQSDKDOTUPIPF-AREMUKBSSA-N 0 0 504.612 3.897 50 5 KHBARN Cc1ccccc1[C@H]1c2ccsc2CCN1CC(=O)N1CCN(C(=O)c2cccc([N+](=O)[O-])c2)CC1 ZINC000034787662 554004747 /nfs/dbraw/zinc/00/47/47/554004747.db2.gz LPQSDKDOTUPIPF-SANMLTNESA-N 0 0 504.612 3.897 50 5 KHBARN O=C(CN1CCc2sccc2[C@H]1c1cccc(F)c1)N1CCN(C(=O)c2ccc([N+](=O)[O-])cc2)CC1 ZINC000034788218 554005789 /nfs/dbraw/zinc/00/57/89/554005789.db2.gz KMGNKHZSTPCRMM-RUZDIDTESA-N 0 0 508.575 3.728 50 5 KHBARN O=C(CN1CCc2sccc2[C@@H]1c1cccc(F)c1)N1CCN(C(=O)c2ccc([N+](=O)[O-])cc2)CC1 ZINC000034788222 554005872 /nfs/dbraw/zinc/00/58/72/554005872.db2.gz KMGNKHZSTPCRMM-VWLOTQADSA-N 0 0 508.575 3.728 50 5 KHBARN O=C(CN1CCc2sccc2[C@H]1c1cccc(F)c1)N1CCN(C(=O)c2cccc([N+](=O)[O-])c2)CC1 ZINC000034788225 554005693 /nfs/dbraw/zinc/00/56/93/554005693.db2.gz ZXUGCWXVWRRFDD-RUZDIDTESA-N 0 0 508.575 3.728 50 5 KHBARN O=C(CN1CCc2sccc2[C@@H]1c1cccc(F)c1)N1CCN(C(=O)c2cccc([N+](=O)[O-])c2)CC1 ZINC000034788230 554005864 /nfs/dbraw/zinc/00/58/64/554005864.db2.gz ZXUGCWXVWRRFDD-VWLOTQADSA-N 0 0 508.575 3.728 50 5 KHBARN CCCc1nc2onc(-c3ccccc3)c2c(N2CCN(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)CC2)n1 ZINC000034810720 554010228 /nfs/dbraw/zinc/01/02/28/554010228.db2.gz XSGOAWFOVZCOJN-UHFFFAOYSA-N 0 0 508.560 3.656 50 5 KHBARN C[C@@H]1CN(C(=O)CN2CCc3sccc3[C@@H]2c2ccccc2)CCN1C(=O)c1ccc([N+](=O)[O-])cc1 ZINC000034829586 554012069 /nfs/dbraw/zinc/01/20/69/554012069.db2.gz TZGZOTFAXFWNIP-BCHFMIIMSA-N 0 0 504.612 3.977 50 5 KHBARN C[C@H]1CN(C(=O)CN2CCc3sccc3[C@@H]2c2ccccc2)CCN1C(=O)c1ccc([N+](=O)[O-])cc1 ZINC000034829587 554012090 /nfs/dbraw/zinc/01/20/90/554012090.db2.gz TZGZOTFAXFWNIP-SIBVEZHUSA-N 0 0 504.612 3.977 50 5 KHBARN C[C@@H]1CN(C(=O)CN2CCc3sccc3[C@@H]2c2ccccc2)CCN1C(=O)c1cccc([N+](=O)[O-])c1 ZINC000034829588 554012143 /nfs/dbraw/zinc/01/21/43/554012143.db2.gz JALTYRGRIXVREM-BCHFMIIMSA-N 0 0 504.612 3.977 50 5 KHBARN C[C@H]1CN(C(=O)CN2CCc3sccc3[C@@H]2c2ccccc2)CCN1C(=O)c1cccc([N+](=O)[O-])c1 ZINC000034829589 554012202 /nfs/dbraw/zinc/01/22/02/554012202.db2.gz JALTYRGRIXVREM-SIBVEZHUSA-N 0 0 504.612 3.977 50 5 KHBARN C[C@@H](C(=O)N1CCN(C(=O)c2ccc([N+](=O)[O-])cc2)CC1)N1CCc2sccc2[C@@H]1c1ccccc1 ZINC000034830134 554014308 /nfs/dbraw/zinc/01/43/08/554014308.db2.gz ZCZKIKRUBUXWKV-DFBJGRDBSA-N 0 0 504.612 3.977 50 5 KHBARN C[C@H](C(=O)N1CCN(C(=O)c2ccc([N+](=O)[O-])cc2)CC1)N1CCc2sccc2[C@@H]1c1ccccc1 ZINC000034830135 554014334 /nfs/dbraw/zinc/01/43/34/554014334.db2.gz ZCZKIKRUBUXWKV-CLOONOSVSA-N 0 0 504.612 3.977 50 5 KHBARN C[C@@H](C(=O)N1CCN(C(=O)c2cccc([N+](=O)[O-])c2)CC1)N1CCc2sccc2[C@@H]1c1ccccc1 ZINC000034830136 554014490 /nfs/dbraw/zinc/01/44/90/554014490.db2.gz OSBUYQJTYIWVPZ-DFBJGRDBSA-N 0 0 504.612 3.977 50 5 KHBARN C[C@H](C(=O)N1CCN(C(=O)c2cccc([N+](=O)[O-])c2)CC1)N1CCc2sccc2[C@@H]1c1ccccc1 ZINC000034830137 554014432 /nfs/dbraw/zinc/01/44/32/554014432.db2.gz OSBUYQJTYIWVPZ-CLOONOSVSA-N 0 0 504.612 3.977 50 5 KHBARN Cc1ccc(C(=O)N2CCC[C@H](C(=O)N[C@@H]3CCCC[C@H]3NC(=O)c3ccc(F)cc3)C2)cc1[N+](=O)[O-] ZINC000034900238 554024483 /nfs/dbraw/zinc/02/44/83/554024483.db2.gz WVVLMMGBJKSZMB-MDNUFGMLSA-N 0 0 510.566 3.752 50 5 KHBARN Cc1ccc(C(=O)N2CCC[C@@H](C(=O)N[C@@H]3CCCC[C@H]3NC(=O)c3ccc(F)cc3)C2)cc1[N+](=O)[O-] ZINC000034900239 554024501 /nfs/dbraw/zinc/02/45/01/554024501.db2.gz WVVLMMGBJKSZMB-YMPZKCBVSA-N 0 0 510.566 3.752 50 5 KHBARN O=C(/C=C/c1ccc([N+](=O)[O-])cc1)N1CCC[C@H](C(=O)N[C@@H]2CCCC[C@H]2NC(=O)c2ccc(F)cc2)C1 ZINC000034900274 554024717 /nfs/dbraw/zinc/02/47/17/554024717.db2.gz ZIZUJMWKRJFSRO-UJFHVRIHSA-N 0 0 522.577 3.843 50 5 KHBARN O=C(/C=C/c1ccc([N+](=O)[O-])cc1)N1CCC[C@@H](C(=O)N[C@@H]2CCCC[C@H]2NC(=O)c2ccc(F)cc2)C1 ZINC000034900275 554024696 /nfs/dbraw/zinc/02/46/96/554024696.db2.gz ZIZUJMWKRJFSRO-DKUIITGKSA-N 0 0 522.577 3.843 50 5 KHBARN COc1ccc(NS(=O)(=O)c2ccc(O)c(NC(=O)c3ccc(N4CCCC4)c([N+](=O)[O-])c3)c2)cc1 ZINC000034914375 554029807 /nfs/dbraw/zinc/02/98/07/554029807.db2.gz ISDSYPNFGWNVRT-UHFFFAOYSA-N 0 0 512.544 3.962 50 5 KHBARN COCCN(CC(=O)N(Cc1sccc1C)Cc1ccccc1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1 ZINC000035214544 554041562 /nfs/dbraw/zinc/04/15/62/554041562.db2.gz OWGPZGPZSBGZRK-UHFFFAOYSA-N 0 0 517.629 3.831 50 5 KHBARN COCCOC(=O)C1=C(C)N(C)C(=O)N[C@H]1c1ccc(NC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)cc1 ZINC000035707472 554065238 /nfs/dbraw/zinc/06/52/38/554065238.db2.gz BIYXVUKIWAGPSC-FQEVSTJZSA-N 0 0 502.911 3.660 50 5 KHBARN COCCOC(=O)C1=C(C)N(C)C(=O)N[C@@H]1c1ccc(NC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)cc1 ZINC000035707473 554065199 /nfs/dbraw/zinc/06/51/99/554065199.db2.gz BIYXVUKIWAGPSC-HXUWFJFHSA-N 0 0 502.911 3.660 50 5 KHBARN COCCN1C(=O)c2ccccc2[C@H]1Nc1ccc(C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)cc1 ZINC000035730763 554069779 /nfs/dbraw/zinc/06/97/79/554069779.db2.gz UBWPSFVELXFYQY-SANMLTNESA-N 0 0 515.570 3.770 50 5 KHBARN COCCN1C(=O)c2ccccc2[C@@H]1Nc1ccc(C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)cc1 ZINC000035730764 554069811 /nfs/dbraw/zinc/06/98/11/554069811.db2.gz UBWPSFVELXFYQY-AREMUKBSSA-N 0 0 515.570 3.770 50 5 KHBARN COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1c3ccccc3C=CN1[C@@H]2C(=O)Nc1ccccc1 ZINC000035828307 554079146 /nfs/dbraw/zinc/07/91/46/554079146.db2.gz APYOWEFPEDOEQV-NDBXHCKUSA-N 0 0 510.506 3.758 50 5 KHBARN Cc1c2c(ccc1Cl)[C@@]1(C(=O)N2)[C@@H]2C(=O)N(c3ccc(Cl)c([N+](=O)[O-])c3)C(=O)[C@@H]2[C@H]2CCCN21 ZINC000035843257 554081668 /nfs/dbraw/zinc/08/16/68/554081668.db2.gz MVRFQLHSZBCHKP-VGHKVXAASA-N 0 0 501.326 3.641 50 5 KHBARN Cc1c2c(ccc1Cl)[C@@]1(C(=O)N2)[C@@H]2C(=O)N(c3ccc([N+](=O)[O-])cc3Cl)C(=O)[C@@H]2[C@H]2CCCN21 ZINC000035843315 554081988 /nfs/dbraw/zinc/08/19/88/554081988.db2.gz YWNCDVPSHHKFET-ZHSNQQFMSA-N 0 0 501.326 3.641 50 5 KHBARN Cc1ccc(CN(CCc2ccccc2)C(=O)CN(CCN2CCOCC2)Cc2ccc([N+](=O)[O-])cc2)o1 ZINC000035844737 554083372 /nfs/dbraw/zinc/08/33/72/554083372.db2.gz MUQAUYLYKBQOCP-UHFFFAOYSA-N 0 0 520.630 3.902 50 5 KHBARN COc1ccc(CN2C(=O)[C@@H]3[C@H](C2=O)[C@@H]2c4ccccc4C=CN2[C@@H]3C(=O)c2ccc([N+](=O)[O-])cc2)cc1 ZINC000035851488 554083504 /nfs/dbraw/zinc/08/35/04/554083504.db2.gz FLDGCYRJHLDZTC-QYOOZWMWSA-N 0 0 509.518 3.997 50 5 KHBARN COc1ccc2c(c1)[C@]1(C(=O)N2)[C@H](C(=O)c2cccnc2)[C@H](c2cccc([N+](=O)[O-])c2)[C@H]2CSCN21 ZINC000035851900 554084108 /nfs/dbraw/zinc/08/41/08/554084108.db2.gz YEUCEGPXNWSFKT-KWNHSTDBSA-N 0 0 502.552 3.817 50 5 KHBARN COc1ccc(CCNC(=O)[C@@H]2Cc3cc([N+](=O)[O-])ccc3N3CCN(c4ccc(F)cc4)C[C@H]23)cc1 ZINC000035870945 554085344 /nfs/dbraw/zinc/08/53/44/554085344.db2.gz MPGMANLMTHHTEM-XNMGPUDCSA-N 0 0 504.562 3.969 50 5 KHBARN COc1ccc(CCNC(=O)[C@H]2Cc3cc([N+](=O)[O-])ccc3N3CCN(c4ccc(F)cc4)C[C@H]23)cc1 ZINC000035870947 554085447 /nfs/dbraw/zinc/08/54/47/554085447.db2.gz MPGMANLMTHHTEM-AHKZPQOWSA-N 0 0 504.562 3.969 50 5 KHBARN COc1ccc(CCNC(=O)[C@@H]2Cc3cc([N+](=O)[O-])ccc3N3CCN(c4ccccc4OC)C[C@H]23)cc1 ZINC000035871078 554085685 /nfs/dbraw/zinc/08/56/85/554085685.db2.gz BAYRIWSPPDLGBJ-SHQCIBLASA-N 0 0 516.598 3.838 50 5 KHBARN COc1ccc(CCNC(=O)[C@H]2Cc3cc([N+](=O)[O-])ccc3N3CCN(c4ccccc4OC)C[C@H]23)cc1 ZINC000035871080 554085665 /nfs/dbraw/zinc/08/56/65/554085665.db2.gz BAYRIWSPPDLGBJ-RPLLCQBOSA-N 0 0 516.598 3.838 50 5 KHBARN Cc1nc(C)c(Cc2ccccc2F)c(N2CCN(S(=O)(=O)c3ccc(Cl)c([N+](=O)[O-])c3)CC2)n1 ZINC000035888163 554089162 /nfs/dbraw/zinc/08/91/62/554089162.db2.gz WAKXUGLJNLYIMA-UHFFFAOYSA-N 0 0 519.986 3.896 50 5 KHBARN COc1ccc2c(c1)[C@]1(C(=O)N2)[C@H](C(=O)c2cccnc2)[C@H](c2ccc([N+](=O)[O-])cc2)[C@H]2CSCN21 ZINC000035889796 554089845 /nfs/dbraw/zinc/08/98/45/554089845.db2.gz SHKKOVFTZJGACC-KWNHSTDBSA-N 0 0 502.552 3.817 50 5 KHBARN Cc1nc(-c2cccc(F)c2)nc(N2CCN(S(=O)(=O)c3ccc(Cl)c([N+](=O)[O-])c3)CC2)c1C ZINC000035891309 554090636 /nfs/dbraw/zinc/09/06/36/554090636.db2.gz KYIHWXLTSXQLMF-UHFFFAOYSA-N 0 0 505.959 3.972 50 5 KHBARN COc1cc(OC)cc(C(=O)N2CCN(Cc3c(-c4ccc([N+](=O)[O-])cc4)nc4sccn34)CC2)c1 ZINC000035893144 554091401 /nfs/dbraw/zinc/09/14/01/554091401.db2.gz WVCGZHNIEKZIMD-UHFFFAOYSA-N 0 0 507.572 3.946 50 5 KHBARN COc1ccc(CCNC(=O)[C@@H]2Cc3cc([N+](=O)[O-])ccc3N3CCN(c4ccccc4F)C[C@H]23)cc1 ZINC000035894495 554091793 /nfs/dbraw/zinc/09/17/93/554091793.db2.gz SQSSWYAVZSNMNV-YIXXDRMTSA-N 0 0 504.562 3.969 50 5 KHBARN COc1ccc(CCNC(=O)[C@H]2Cc3cc([N+](=O)[O-])ccc3N3CCN(c4ccccc4F)C[C@H]23)cc1 ZINC000035894497 554091745 /nfs/dbraw/zinc/09/17/45/554091745.db2.gz SQSSWYAVZSNMNV-WNCULLNHSA-N 0 0 504.562 3.969 50 5 KHBARN Cc1nn(-c2ccccc2)c2nc(C3CCOCC3)nc(N3CCN(C(=O)c4ccc([N+](=O)[O-])cc4)CC3)c12 ZINC000035912600 554096295 /nfs/dbraw/zinc/09/62/95/554096295.db2.gz IYCLSIBYQSNWSF-UHFFFAOYSA-N 0 0 527.585 3.889 50 5 KHBARN CCOC(=O)CCCSc1nc2c(cc(OC)c(OC)c2OC)c(=O)n1-c1ccc([N+](=O)[O-])cc1 ZINC000035924835 554097680 /nfs/dbraw/zinc/09/76/80/554097680.db2.gz JVLQIBYTAMRUMQ-UHFFFAOYSA-N 0 0 503.533 3.755 50 5 KHBARN COc1cc2c(=O)n(-c3ccc([N+](=O)[O-])cc3)c(SCC(=O)OC(C)(C)C)nc2c(OC)c1OC ZINC000035924838 554097648 /nfs/dbraw/zinc/09/76/48/554097648.db2.gz WFWBWIHRJWXHQI-UHFFFAOYSA-N 0 0 503.533 3.754 50 5 KHBARN O=C(c1cccc([N+](=O)[O-])c1)N1CCN(c2nc(C3CCOCC3)nc3c2cnn3-c2ccccc2)CC1 ZINC000035925979 554098487 /nfs/dbraw/zinc/09/84/87/554098487.db2.gz SGSKAMNNNYLMGA-UHFFFAOYSA-N 0 0 513.558 3.580 50 5 KHBARN O=C(c1cccc([N+](=O)[O-])c1)N1CCCN(c2nc(C3CCOCC3)nc3c2cnn3-c2ccccc2)CC1 ZINC000035926016 554098407 /nfs/dbraw/zinc/09/84/07/554098407.db2.gz WDNBQRQKLLITBL-UHFFFAOYSA-N 0 0 527.585 3.970 50 5 KHBARN COCCN(CC(=O)N1N=C(c2ccc([N+](=O)[O-])cc2)C[C@H]1c1ccc(OC)cc1)C(=O)c1ccco1 ZINC000035960291 554108045 /nfs/dbraw/zinc/10/80/45/554108045.db2.gz JDZQHWDHDYBSBU-QHCPKHFHSA-N 0 0 506.515 3.663 50 5 KHBARN COCCN(CC(=O)N1N=C(c2ccc([N+](=O)[O-])cc2)C[C@@H]1c1ccc(OC)cc1)C(=O)c1ccco1 ZINC000035960292 554108092 /nfs/dbraw/zinc/10/80/92/554108092.db2.gz JDZQHWDHDYBSBU-HSZRJFAPSA-N 0 0 506.515 3.663 50 5 KHBARN COCCN(CC(=O)N1N=C(c2ccc([N+](=O)[O-])cc2)C[C@H]1c1ccc(OC)cc1)C(=O)C1CCCC1 ZINC000035960303 554108086 /nfs/dbraw/zinc/10/80/86/554108086.db2.gz HGIGVVDBRCLPNC-VWLOTQADSA-N 0 0 508.575 3.946 50 5 KHBARN COCCN(CC(=O)N1N=C(c2ccc([N+](=O)[O-])cc2)C[C@@H]1c1ccc(OC)cc1)C(=O)C1CCCC1 ZINC000035960304 554108067 /nfs/dbraw/zinc/10/80/67/554108067.db2.gz HGIGVVDBRCLPNC-RUZDIDTESA-N 0 0 508.575 3.946 50 5 KHBARN COc1ccc2c(c1)[C@]1(C(=O)N2)[C@H](C(=O)c2cccnc2)[C@@H](c2cccc([N+](=O)[O-])c2)[C@H]2CSCN21 ZINC000036315269 554219495 /nfs/dbraw/zinc/21/94/95/554219495.db2.gz YEUCEGPXNWSFKT-QTZVNIFKSA-N 0 0 502.552 3.817 50 5 KHBARN COc1ccc2c(c1)[C@]1(C(=O)N2)[C@H](C(=O)c2cccnc2)[C@@H](c2ccc([N+](=O)[O-])cc2)[C@H]2CSCN21 ZINC000036316837 554219867 /nfs/dbraw/zinc/21/98/67/554219867.db2.gz SHKKOVFTZJGACC-QTZVNIFKSA-N 0 0 502.552 3.817 50 5 KHBARN COc1ccc(CCNC(=O)c2ccccc2N2CCC(NC(=O)c3ccc([N+](=O)[O-])cc3)CC2)cc1 ZINC000037276905 554233018 /nfs/dbraw/zinc/23/30/18/554233018.db2.gz CBOGKSZJNLCBLO-UHFFFAOYSA-N 0 0 502.571 3.975 50 5 KHBARN COCCOc1nc(-c2ccc3c(c2)OCO3)n(-c2ccc(NC(=O)c3cccc([N+](=O)[O-])c3)cc2)n1 ZINC000037384616 554238558 /nfs/dbraw/zinc/23/85/58/554238558.db2.gz YFVRZFUWUOOHQP-UHFFFAOYSA-N 0 0 503.471 3.849 50 5 KHBARN CCOC(=O)[C@H](c1cc(OC)ccc1OC)[C@H]1C=C[C@@H](NS(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)C1 ZINC000037452541 554248679 /nfs/dbraw/zinc/24/86/79/554248679.db2.gz GTJXUOHZVIPYNA-KIMHZCHSSA-N 0 0 524.979 3.835 50 5 KHBARN CCOC(=O)[C@H](c1cc(OC)ccc1OC)[C@@H]1C=C[C@@H](NS(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)C1 ZINC000037452544 554248693 /nfs/dbraw/zinc/24/86/93/554248693.db2.gz GTJXUOHZVIPYNA-HLFMIMNKSA-N 0 0 524.979 3.835 50 5 KHBARN COc1ccccc1N1CCN(C(=O)c2cc(C(=O)N3CCN(c4ccccc4OC)CC3)cc([N+](=O)[O-])c2)CC1 ZINC000038141741 554265203 /nfs/dbraw/zinc/26/52/03/554265203.db2.gz NVJTURWMVKAVFR-UHFFFAOYSA-N 0 0 559.623 3.537 50 5 KHBARN CN1CCN(c2ccc(S(=O)(=O)N3CCCCC3)cc2NC(=O)/C=C/c2ccc(Cl)c([N+](=O)[O-])c2)CC1 ZINC000038152777 554273107 /nfs/dbraw/zinc/27/31/07/554273107.db2.gz OQGJWRPIBZSEET-UXBLZVDNSA-N 0 0 548.065 3.827 50 5 KHBARN COc1cc2c(cc1NC(=O)[C@H](C)N1CCN(S(=O)(=O)c3ccccc3[N+](=O)[O-])CC1)oc1ccccc12 ZINC000038154857 554273629 /nfs/dbraw/zinc/27/36/29/554273629.db2.gz WZXPTOAWVYDITL-KRWDZBQOSA-N 0 0 538.582 3.836 50 5 KHBARN COc1cc2c(cc1NC(=O)[C@@H](C)N1CCN(S(=O)(=O)c3ccccc3[N+](=O)[O-])CC1)oc1ccccc12 ZINC000038154858 554273674 /nfs/dbraw/zinc/27/36/74/554273674.db2.gz WZXPTOAWVYDITL-QGZVFWFLSA-N 0 0 538.582 3.836 50 5 KHBARN CCNc1ccc(C(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCCCCC2)cc1[N+](=O)[O-] ZINC000040476179 554286643 /nfs/dbraw/zinc/28/66/43/554286643.db2.gz DFHDFOJCLDMSMJ-UHFFFAOYSA-N 0 0 531.635 3.680 50 5 KHBARN CCCOc1ccc([N+](=O)[O-])cc1C(=O)N1CCN(C(=O)c2cc([N+](=O)[O-])ccc2OCCC)CC1 ZINC000043190975 554297697 /nfs/dbraw/zinc/29/76/97/554297697.db2.gz YTGPZYJGOZVLFZ-UHFFFAOYSA-N 0 0 500.508 3.679 50 5 KHBARN CCN(CC)c1cc(N2CCN(c3cc(N(CC)CC)c([N+](=O)[O-])c4nonc43)CC2)c2nonc2c1[N+](=O)[O-] ZINC000044459969 554302194 /nfs/dbraw/zinc/30/21/94/554302194.db2.gz OGNKLLLFLZVRNA-UHFFFAOYSA-N 0 0 554.568 3.594 50 5 KHBARN O=C(c1cccc([N+](=O)[O-])c1)[C@@H]1[C@@H]2CCCN2[C@]2(C(=O)Nc3ccc(F)cc32)[C@@]12C(=O)Nc1ccccc12 ZINC000049741681 554324863 /nfs/dbraw/zinc/32/48/63/554324863.db2.gz JFQBHQHEJPOBSJ-WLGONLEPSA-N 0 0 512.497 3.749 50 5 KHBARN O=C(c1cccc([N+](=O)[O-])c1)[C@@H]1[C@@H]2CCCN2[C@]2(C(=O)Nc3ccc(F)cc32)[C@]12C(=O)Nc1ccccc12 ZINC000049885723 554326664 /nfs/dbraw/zinc/32/66/64/554326664.db2.gz JFQBHQHEJPOBSJ-PTRUDAKASA-N 0 0 512.497 3.749 50 5 KHBARN Cc1ccc(S(=O)(=O)N2C[C@H](C)N(C(=O)CSc3nc4cc([N+](=O)[O-])ccc4[nH]3)[C@H]2C(C)C)cc1 ZINC000052487589 554329741 /nfs/dbraw/zinc/32/97/41/554329741.db2.gz OCPIMWDSWLRKQT-AOMKIAJQSA-N 0 0 517.633 3.775 50 5 KHBARN CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4cccc([N+](=O)[O-])c4)o3)c(=O)n2[C@H]1c1ccc(OC(C)=O)cc1 ZINC000053292017 554332320 /nfs/dbraw/zinc/33/23/20/554332320.db2.gz HZPMGZMPJCECPD-GVMLUORFSA-N 0 0 573.583 3.892 50 5 KHBARN CC1(C)Cc2c3c(nc(N4CCOCC4)c2CO1)sc1c3ncn2c(SCC(=O)NCc3ccco3)nnc12 ZINC000053319145 554336131 /nfs/dbraw/zinc/33/61/31/554336131.db2.gz NYBUBAZXULGBKK-UHFFFAOYSA-N 0 0 565.681 3.577 50 5 KHBARN O=C(CSc1nnc2c3c4c(sc3n3c(SCC(=O)Nc5ccccn5)nnc3n12)CCC4)Nc1ccccn1 ZINC000053336854 554341671 /nfs/dbraw/zinc/34/16/71/554341671.db2.gz SIPIEVDNCNVUPK-UHFFFAOYSA-N 0 0 588.704 3.727 50 5 KHBARN O=C1[C@@H](N2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)[C@@H](c2ccc3c(c2)OCO3)N1c1ccc(Br)cc1 ZINC000059503768 554399858 /nfs/dbraw/zinc/39/98/58/554399858.db2.gz FVZYFHKALHYOSV-RTWAWAEBSA-N 0 0 536.294 3.839 50 5 KHBARN O=C1[C@@H](N2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)[C@H](c2ccc3c(c2)OCO3)N1c1ccc(Br)cc1 ZINC000059503769 554400215 /nfs/dbraw/zinc/40/02/15/554400215.db2.gz FVZYFHKALHYOSV-SFTDATJTSA-N 0 0 536.294 3.839 50 5 KHBARN O=C1[C@H](N2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)[C@@H](c2ccc3c(c2)OCO3)N1c1ccc(Br)cc1 ZINC000059503770 554400134 /nfs/dbraw/zinc/40/01/34/554400134.db2.gz FVZYFHKALHYOSV-NHCUHLMSSA-N 0 0 536.294 3.839 50 5 KHBARN O=C1[C@H](N2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)[C@H](c2ccc3c(c2)OCO3)N1c1ccc(Br)cc1 ZINC000059503771 554400167 /nfs/dbraw/zinc/40/01/67/554400167.db2.gz FVZYFHKALHYOSV-LEWJYISDSA-N 0 0 536.294 3.839 50 5 KHBARN COc1ccc(N2C(=O)[C@@H](N3C(=O)c4ccc([N+](=O)[O-])cc4C3=O)[C@H]2c2ccc3c(c2)OCO3)cc1Cl ZINC000059515211 554403071 /nfs/dbraw/zinc/40/30/71/554403071.db2.gz DLLLYFYQCCVRMJ-YADHBBJMSA-N 0 0 521.869 3.738 50 5 KHBARN COc1ccc(N2C(=O)[C@@H](N3C(=O)c4ccc([N+](=O)[O-])cc4C3=O)[C@@H]2c2ccc3c(c2)OCO3)cc1Cl ZINC000059515212 554403060 /nfs/dbraw/zinc/40/30/60/554403060.db2.gz DLLLYFYQCCVRMJ-VXKWHMMOSA-N 0 0 521.869 3.738 50 5 KHBARN COc1ccc(N2C(=O)[C@H](N3C(=O)c4ccc([N+](=O)[O-])cc4C3=O)[C@H]2c2ccc3c(c2)OCO3)cc1Cl ZINC000059515213 554403074 /nfs/dbraw/zinc/40/30/74/554403074.db2.gz DLLLYFYQCCVRMJ-FGZHOGPDSA-N 0 0 521.869 3.738 50 5 KHBARN COc1ccc(N2C(=O)[C@H](N3C(=O)c4ccc([N+](=O)[O-])cc4C3=O)[C@@H]2c2ccc3c(c2)OCO3)cc1Cl ZINC000059515214 554403086 /nfs/dbraw/zinc/40/30/86/554403086.db2.gz DLLLYFYQCCVRMJ-FCHUYYIVSA-N 0 0 521.869 3.738 50 5 KHBARN COc1ccc(CN2CCN(C(=O)c3ccc(S(=O)(=O)c4ccc(F)cc4)c([N+](=O)[O-])c3)CC2)c(OC)c1OC ZINC000059525225 554406227 /nfs/dbraw/zinc/40/62/27/554406227.db2.gz IFNMGDMFYUWNPA-UHFFFAOYSA-N 0 0 573.599 3.551 50 5 KHBARN CCS(=O)(=O)N1CCN(c2ccc([N+](=O)[O-])c(-n3nc(-c4ccc(C)cc4)c4ccccc4c3=O)c2)CC1 ZINC000059587042 554407729 /nfs/dbraw/zinc/40/77/29/554407729.db2.gz TUVBCVKVWHPIPU-UHFFFAOYSA-N 0 0 533.610 3.741 50 5 KHBARN COc1cc(NC(=O)c2cc([N+](=O)[O-])ccc2NC(=O)CN2CCN(c3ccc(F)cc3)CC2)cc(OC)c1 ZINC000059587130 554407755 /nfs/dbraw/zinc/40/77/55/554407755.db2.gz QKHCJSJLAAKBBI-UHFFFAOYSA-N 0 0 537.548 3.764 50 5 KHBARN COc1cc(NC(=O)c2cc([N+](=O)[O-])ccc2NC(=O)CN2CCN(Cc3ccccc3)CC2)cc(OC)c1 ZINC000059587193 554407680 /nfs/dbraw/zinc/40/76/80/554407680.db2.gz QLPMYHKABOBIOD-UHFFFAOYSA-N 0 0 533.585 3.621 50 5 KHBARN Cc1c(NC(=O)CN(c2cccc([N+](=O)[O-])c2)S(=O)(=O)c2ccc(C)cc2)c(=O)n(-c2ccccc2)n1C ZINC000059595950 554408563 /nfs/dbraw/zinc/40/85/63/554408563.db2.gz BPNGWGBHXOZCQW-UHFFFAOYSA-N 0 0 535.582 3.535 50 5 KHBARN O=C(NC1C2CC3CC(C2)CC1C3)c1ccc(N2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)c([N+](=O)[O-])c1 ZINC000059596456 554408749 /nfs/dbraw/zinc/40/87/49/554408749.db2.gz NGDUPLZFDRCGJL-UHFFFAOYSA-N 0 0 542.633 3.799 50 5 KHBARN COc1ccc(S(=O)(=O)N2CCN(c3ccc([N+](=O)[O-])c(N4CCc5ccccc5C4)c3)CC2)cc1OC ZINC000059602997 554409317 /nfs/dbraw/zinc/40/93/17/554409317.db2.gz YNTMZFVAKVUBKY-UHFFFAOYSA-N 0 0 538.626 3.686 50 5 KHBARN CCCCNC(=O)c1ccccc1NC(=O)CN(c1ccc(OC)cc1OC)S(=O)(=O)c1ccccc1[N+](=O)[O-] ZINC000059603346 554409689 /nfs/dbraw/zinc/40/96/89/554409689.db2.gz BQBXZDPGQBYXMY-UHFFFAOYSA-N 0 0 570.624 3.976 50 5 KHBARN O=C(CN(c1ccccc1)S(=O)(=O)c1ccccc1[N+](=O)[O-])Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1 ZINC000059603372 554409738 /nfs/dbraw/zinc/40/97/38/554409738.db2.gz CQOYIJOYTDZXGY-UHFFFAOYSA-N 0 0 572.665 3.994 50 5 KHBARN CCS(=O)(=O)Nc1ccc(C2=NN(S(=O)(=O)c3ccc(OC)cc3)[C@H](c3cccc([N+](=O)[O-])c3)C2)cc1 ZINC000059611926 554412138 /nfs/dbraw/zinc/41/21/38/554412138.db2.gz MEFUYIHNUNKTHO-DEOSSOPVSA-N 0 0 544.611 3.905 50 5 KHBARN CCS(=O)(=O)Nc1ccc(C2=NN(S(=O)(=O)c3ccc(OC)cc3)[C@@H](c3cccc([N+](=O)[O-])c3)C2)cc1 ZINC000059611929 554412146 /nfs/dbraw/zinc/41/21/46/554412146.db2.gz MEFUYIHNUNKTHO-XMMPIXPASA-N 0 0 544.611 3.905 50 5 KHBARN Cc1nn(-c2cc(N3CCN(S(=O)(=O)c4ccc(Br)cc4)CC3)ccc2[N+](=O)[O-])c(=O)c2ccccc12 ZINC000059617223 554413679 /nfs/dbraw/zinc/41/36/79/554413679.db2.gz CSENQOXTSCYSOB-UHFFFAOYSA-N 0 0 584.452 3.876 50 5 KHBARN CCCCOc1ccc(C(=O)/N=c2\c(C(=O)OCC)cc3c(=O)n4ccccc4nc3n2CCCOC)cc1 ZINC000059620443 554413935 /nfs/dbraw/zinc/41/39/35/554413935.db2.gz JUNBRDDFVJYINF-GKPLWNPISA-N 0 0 532.597 3.782 50 5 KHBARN COc1cc(-n2cc3c(c2-c2cccc([N+](=O)[O-])c2)c(=O)n(C)c(=O)n3C)c(OC)cc1NC(=O)c1ccccc1 ZINC000059620553 554413920 /nfs/dbraw/zinc/41/39/20/554413920.db2.gz ZRFQQQSCWUNGTO-UHFFFAOYSA-N 0 0 555.547 3.873 50 5 KHBARN CCCC(=O)Nc1nc2ccc(NC(=S)NC(=O)c3cc([N+](=O)[O-])ccc3N3CCOCC3)cc2s1 ZINC000059626850 554415207 /nfs/dbraw/zinc/41/52/07/554415207.db2.gz LGDOXGQCKQPTTQ-UHFFFAOYSA-N 0 0 528.616 3.907 50 5 KHBARN COC(=O)c1ccc(C)c(NC(=O)CN(c2ccc(OC)cc2)S(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)c1 ZINC000059646480 554417376 /nfs/dbraw/zinc/41/73/76/554417376.db2.gz RBPKCVYOSFGFRJ-UHFFFAOYSA-N 0 0 527.555 3.841 50 5 KHBARN CCOc1ccc(N(CC(=O)Nc2cc([N+](=O)[O-])ccc2OC)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1 ZINC000059651763 554419001 /nfs/dbraw/zinc/41/90/01/554419001.db2.gz VTLHWWCWUGZAKN-UHFFFAOYSA-N 0 0 545.570 3.853 50 5 KHBARN COCCNC(=O)c1ccccc1NC(=O)CN(c1cc(Cl)ccc1OC)S(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1 ZINC000059652174 554419523 /nfs/dbraw/zinc/41/95/23/554419523.db2.gz SMBPWBAKGSKZTQ-UHFFFAOYSA-N 0 0 591.042 3.775 50 5 KHBARN COc1ccc([N+](=O)[O-])cc1N(CC(=O)NCCSCc1ccc(Cl)cc1Cl)S(C)(=O)=O ZINC000059652616 554420080 /nfs/dbraw/zinc/42/00/80/554420080.db2.gz MRMZLVIBRIXQEC-UHFFFAOYSA-N 0 0 522.432 3.726 50 5 KHBARN COc1ccc(CCNc2cc(N3CCN(S(=O)(=O)Cc4ccccc4)CC3)ccc2[N+](=O)[O-])cc1OC ZINC000059724597 554426849 /nfs/dbraw/zinc/42/68/49/554426849.db2.gz WMGFGYHRAMQQGE-UHFFFAOYSA-N 0 0 540.642 3.919 50 5 KHBARN Cc1nn(-c2cc(N3CCN(S(=O)(=O)c4ccc(Cl)cc4)CC3)ccc2[N+](=O)[O-])c(=O)c2ccccc12 ZINC000059738612 554428007 /nfs/dbraw/zinc/42/80/07/554428007.db2.gz IWVDBZPFHDFQFI-UHFFFAOYSA-N 0 0 540.001 3.767 50 5 KHBARN CCOC(=O)C1CCN(C(=O)CN(c2cc(Cl)ccc2OC)S(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)CC1 ZINC000059758379 554428149 /nfs/dbraw/zinc/42/81/49/554428149.db2.gz MGEPFXQMGHDIDI-UHFFFAOYSA-N 0 0 554.021 3.562 50 5 KHBARN O=C(CN(c1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccccc1)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1 ZINC000059768556 554428475 /nfs/dbraw/zinc/42/84/75/554428475.db2.gz RTUBYZCZCRAJLO-UHFFFAOYSA-N 0 0 558.638 3.603 50 5 KHBARN COc1ccc(-n2c(CN3CCN(c4ccc(F)cc4)CC3)nc3ccc([N+](=O)[O-])cc3c2=O)c(OC)c1 ZINC000061688141 554505561 /nfs/dbraw/zinc/50/55/61/554505561.db2.gz TYKMOGNODXGUKI-UHFFFAOYSA-N 0 0 519.533 3.772 50 5 KHBARN COc1ccc(-n2c(CN3CCN(c4ccccc4)CC3)nc3ccc([N+](=O)[O-])cc3c2=O)c(OC)c1 ZINC000061688142 554505491 /nfs/dbraw/zinc/50/54/91/554505491.db2.gz RDHXKGALOHFPIQ-UHFFFAOYSA-N 0 0 501.543 3.633 50 5 KHBARN COc1cccc(-n2c(CN3CCN(c4ccccc4OC)CC3)nc3ccc([N+](=O)[O-])cc3c2=O)c1 ZINC000063453756 554508840 /nfs/dbraw/zinc/50/88/40/554508840.db2.gz HYCPRRGGZBLVKR-UHFFFAOYSA-N 0 0 501.543 3.633 50 5 KHBARN COc1cc(OC)cc(-n2c(CN3CCN(c4ccccc4)CC3)nc3ccc([N+](=O)[O-])cc3c2=O)c1 ZINC000063453762 554508948 /nfs/dbraw/zinc/50/89/48/554508948.db2.gz IKXLVIKHBOFJPH-UHFFFAOYSA-N 0 0 501.543 3.633 50 5 KHBARN CCOC(=O)c1ccc(-n2c(CN3CCN(c4ccccc4)CC3)nc3ccc([N+](=O)[O-])cc3c2=O)cc1 ZINC000063453763 554508923 /nfs/dbraw/zinc/50/89/23/554508923.db2.gz NGEPMGALBWNYNV-UHFFFAOYSA-N 0 0 513.554 3.793 50 5 KHBARN COc1cc(OC)cc(-n2c(CN3CCN(c4ccc(F)cc4)CC3)nc3ccc([N+](=O)[O-])cc3c2=O)c1 ZINC000063453788 554508992 /nfs/dbraw/zinc/50/89/92/554508992.db2.gz ZZOVMEZJGSSBHQ-UHFFFAOYSA-N 0 0 519.533 3.772 50 5 KHBARN COc1ccc(-n2c(CN3CCN(c4ccccc4F)CC3)nc3ccc([N+](=O)[O-])cc3c2=O)c(OC)c1 ZINC000063453793 554508981 /nfs/dbraw/zinc/50/89/81/554508981.db2.gz KDRMRQJYNDQPET-UHFFFAOYSA-N 0 0 519.533 3.772 50 5 KHBARN CCCOc1ccc2oc(=O)c3c(c2c1)CCCN3C(=O)CN1CCN(c2ccc([N+](=O)[O-])cc2)CC1 ZINC000063453808 554509195 /nfs/dbraw/zinc/50/91/95/554509195.db2.gz BXOCOQRWTJDWBQ-UHFFFAOYSA-N 0 0 506.559 3.591 50 5 KHBARN COc1ccc(-n2c(CN3CCN(c4ccccc4OC)CC3)nc3ccc([N+](=O)[O-])cc3c2=O)c(OC)c1 ZINC000064617801 554513357 /nfs/dbraw/zinc/51/33/57/554513357.db2.gz ZJUAWFSEMOUEKF-UHFFFAOYSA-N 0 0 531.569 3.642 50 5 KHBARN O=C(c1ccc([N+](=O)[O-])cc1)N1CCN(c2oc(-c3ccco3)nc2S(=O)(=O)c2ccccc2)CC1 ZINC000064789754 554515998 /nfs/dbraw/zinc/51/59/98/554515998.db2.gz ZGADMTSSIUTLQE-UHFFFAOYSA-N 0 0 508.512 3.638 50 5 KHBARN O=C1[C@H]2[C@H](C(=O)N1c1cccc([N+](=O)[O-])c1)C1(c3ccccc3)C=CC2[C@H]2C(=O)N(c3cccc([N+](=O)[O-])c3)C(=O)[C@@H]21 ZINC000068582824 553591791 /nfs/dbraw/zinc/59/17/91/553591791.db2.gz GISVWMJHDHRWMH-OHXZWURVSA-N 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CS(=O)(=O)c1ccc([C@H](CN2CCN(c3ccccc3)CC2)OC(=O)c2ccc([N+](=O)[O-])cc2)cc1 ZINC000068677371 553593229 /nfs/dbraw/zinc/59/32/29/553593229.db2.gz YOWRMONOELEEAG-VWLOTQADSA-N 0 0 509.584 3.719 50 5 KHBARN COc1ccc(-c2nn(-c3ccccc3)cc2C(=O)N2CCN(S(=O)(=O)c3ccccc3[N+](=O)[O-])CC2)cc1 ZINC000072136683 553644369 /nfs/dbraw/zinc/64/43/69/553644369.db2.gz JUQAPIANCURBJO-UHFFFAOYSA-N 0 0 547.593 3.603 50 5 KHBARN O=C(CN(c1ccc(Br)cc1)S(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1)NC[C@@H]1CCCO1 ZINC000072137606 553644650 /nfs/dbraw/zinc/64/46/50/553644650.db2.gz BSPLGRFTQVAAJE-HNNXBMFYSA-N 0 0 532.800 3.501 50 5 KHBARN O=C(CN(c1ccc(Br)cc1)S(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1)NC[C@H]1CCCO1 ZINC000072137607 553644567 /nfs/dbraw/zinc/64/45/67/553644567.db2.gz BSPLGRFTQVAAJE-OAHLLOKOSA-N 0 0 532.800 3.501 50 5 KHBARN CC(=O)Nc1ccc(C(=O)OCCOC(=O)C2=C(C)NC(C)=C(C(=O)OC[C@@H]3CCCO3)[C@@H]2c2ccccc2[N+](=O)[O-])cc1 ZINC000072986159 553652152 /nfs/dbraw/zinc/65/21/52/553652152.db2.gz QLTDOXCJNJOPFB-NEKDWFFYSA-N 0 0 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CHYVRWJXGWXFEG-NRFANRHFSA-N 0 0 556.435 3.558 50 5 KHBARN CC[C@@H](C)NS(=O)(=O)c1cc([N+](=O)[O-])ccc1Oc1c(C)c(C(=O)NCc2ccco2)nn1CC ZINC000096203542 553727826 /nfs/dbraw/zinc/72/78/26/553727826.db2.gz RMSZLRPNQWSHAE-CQSZACIVSA-N 0 0 505.553 3.512 50 5 KHBARN CC[C@H](C)NS(=O)(=O)c1cc([N+](=O)[O-])ccc1Oc1c(C)c(C(=O)NCc2ccco2)nn1CC ZINC000096203543 553727810 /nfs/dbraw/zinc/72/78/10/553727810.db2.gz RMSZLRPNQWSHAE-AWEZNQCLSA-N 0 0 505.553 3.512 50 5 KHBARN CCn1nc(C(=O)Nc2ccc(F)cc2)c(C)c1Oc1ccc([N+](=O)[O-])cc1S(=O)(=O)NC1CC1 ZINC000096203574 553727831 /nfs/dbraw/zinc/72/78/31/553727831.db2.gz REMXPPDYKQIVTH-UHFFFAOYSA-N 0 0 503.512 3.744 50 5 KHBARN Cc1c(C(=O)NCc2ccco2)nn(C(C)C)c1Oc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCCC1 ZINC000096203592 553727719 /nfs/dbraw/zinc/72/77/19/553727719.db2.gz UFAOWRPXSVQLHD-UHFFFAOYSA-N 0 0 517.564 3.780 50 5 KHBARN Cc1c(C(=O)NC2CC2)nn(-c2ccc(C)cc2)c1Oc1ccc([N+](=O)[O-])cc1S(=O)(=O)NC(C)C ZINC000096203617 553728054 /nfs/dbraw/zinc/72/80/54/553728054.db2.gz DUWWWOAFISQBCG-UHFFFAOYSA-N 0 0 513.576 3.769 50 5 KHBARN Cc1c(C(=O)NC(C)C)nn(-c2ccc(C)cc2)c1Oc1ccc([N+](=O)[O-])cc1S(=O)(=O)NC1CC1 ZINC000096203620 553728106 /nfs/dbraw/zinc/72/81/06/553728106.db2.gz MQKGRRUYXDRXLV-UHFFFAOYSA-N 0 0 513.576 3.769 50 5 KHBARN CCCNS(=O)(=O)c1cc([N+](=O)[O-])ccc1Oc1c(C)c(C(=O)NC2CC2)nn1-c1cccc(F)c1 ZINC000096203623 553728036 /nfs/dbraw/zinc/72/80/36/553728036.db2.gz HQJGGDITOQIVLA-UHFFFAOYSA-N 0 0 517.539 3.601 50 5 KHBARN CC[C@@H](C)NS(=O)(=O)c1cc([N+](=O)[O-])ccc1Oc1c(C)c(C(=O)N2CCCC2)nn1C(C)(C)C ZINC000096203634 553728066 /nfs/dbraw/zinc/72/80/66/553728066.db2.gz YQDHZZUIDDURNR-OAHLLOKOSA-N 0 0 507.613 3.960 50 5 KHBARN CC[C@H](C)NS(=O)(=O)c1cc([N+](=O)[O-])ccc1Oc1c(C)c(C(=O)N2CCCC2)nn1C(C)(C)C ZINC000096203635 553728120 /nfs/dbraw/zinc/72/81/20/553728120.db2.gz YQDHZZUIDDURNR-HNNXBMFYSA-N 0 0 507.613 3.960 50 5 KHBARN Cc1c(C(=O)NCC(C)C)nn(C(C)(C)C)c1Oc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCCC1 ZINC000096203648 553728114 /nfs/dbraw/zinc/72/81/14/553728114.db2.gz NEJLEBZILUIYOA-UHFFFAOYSA-N 0 0 507.613 3.817 50 5 KHBARN CCCN(C)C(=O)c1nn(C(C)(C)C)c(Oc2ccc([N+](=O)[O-])cc2S(=O)(=O)N2CCCC2)c1C ZINC000096203652 553728296 /nfs/dbraw/zinc/72/82/96/553728296.db2.gz UWWUBCLYNYOTTK-UHFFFAOYSA-N 0 0 507.613 3.914 50 5 KHBARN Cc1c(C(=O)N2CCCC2)nn(C(C)(C)C)c1Oc1ccc([N+](=O)[O-])cc1S(=O)(=O)NC(C)(C)C ZINC000096203658 553728376 /nfs/dbraw/zinc/72/83/76/553728376.db2.gz ITZLULFXKAWXDZ-UHFFFAOYSA-N 0 0 507.613 3.960 50 5 KHBARN CCCNS(=O)(=O)c1cc([N+](=O)[O-])ccc1Oc1c(C)c(C(=O)NCc2ccco2)nn1C(C)(C)C ZINC000096203669 553728304 /nfs/dbraw/zinc/72/83/04/553728304.db2.gz FCPMXWUTBYHQKN-UHFFFAOYSA-N 0 0 519.580 3.858 50 5 KHBARN Cc1c(C(=O)NCC(C)C)nn(-c2ccccc2)c1Oc1ccc([N+](=O)[O-])cc1S(=O)(=O)NC(C)C ZINC000096203680 553728381 /nfs/dbraw/zinc/72/83/81/553728381.db2.gz AYVIBEZJNNBILL-UHFFFAOYSA-N 0 0 515.592 3.954 50 5 KHBARN Cc1c(C(=O)N2CCCC2)nn(-c2ccccc2)c1Oc1ccc([N+](=O)[O-])cc1S(=O)(=O)NC(C)C ZINC000096203681 553728344 /nfs/dbraw/zinc/72/83/44/553728344.db2.gz AEAXLYREUSWKCA-UHFFFAOYSA-N 0 0 513.576 3.804 50 5 KHBARN Cc1c(C(=O)N2CCCC2)nn(-c2ccccc2)c1Oc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCCC1 ZINC000096203688 553728351 /nfs/dbraw/zinc/72/83/51/553728351.db2.gz MQLZUKMHFSCGOS-UHFFFAOYSA-N 0 0 525.587 3.902 50 5 KHBARN Cc1c(C(=O)NC(C)C)nn(-c2ccccc2)c1Oc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCCC1 ZINC000096203689 553728365 /nfs/dbraw/zinc/72/83/65/553728365.db2.gz SCTHCYXCQHYFCX-UHFFFAOYSA-N 0 0 513.576 3.804 50 5 KHBARN Cc1c(C(=O)NC2CC2)nn(-c2ccccc2)c1Oc1ccc([N+](=O)[O-])cc1S(=O)(=O)NC(C)(C)C ZINC000096203699 553728373 /nfs/dbraw/zinc/72/83/73/553728373.db2.gz KWBAMZGFJHBHFX-UHFFFAOYSA-N 0 0 513.576 3.850 50 5 KHBARN CCCNS(=O)(=O)c1cc([N+](=O)[O-])ccc1Oc1c(C)c(C(=O)NCC(C)C)nn1-c1ccccc1 ZINC000096203701 553728692 /nfs/dbraw/zinc/72/86/92/553728692.db2.gz DCSAISUCKDSGOT-UHFFFAOYSA-N 0 0 515.592 3.955 50 5 KHBARN CCCNC(=O)c1nn(-c2ccc(C)cc2)c(Oc2ccc([N+](=O)[O-])cc2S(=O)(=O)NC2CC2)c1C ZINC000096203785 553728642 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COC(=O)[C@@H]1C(c2ccc([N+](=O)[O-])cc2)=NN(c2ccc(Br)cc2Br)[C@@H]1C(=O)OC ZINC000100027129 554183869 /nfs/dbraw/zinc/18/38/69/554183869.db2.gz HIWYADZTSABTQO-WBVHZDCISA-N 0 0 541.152 3.675 50 5 KHBARN COc1ccc(CCNc2cc(N3CCN(S(=O)(=O)c4ccc(OC)c(OC)c4)CC3)ccc2[N+](=O)[O-])cc1OC ZINC000100115809 554223532 /nfs/dbraw/zinc/22/35/32/554223532.db2.gz MJRCBUQDBXADQC-UHFFFAOYSA-N 0 0 586.667 3.795 50 5 KHBARN O=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1N1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1 ZINC000100128425 554225279 /nfs/dbraw/zinc/22/52/79/554225279.db2.gz PMWVRJJGYBNDHU-UHFFFAOYSA-N 0 0 539.286 3.795 50 5 KHBARN O=[N+]([O-])c1ccc(Cl)c(S(=O)(=O)N2CCN(c3ccc([N+](=O)[O-])c(NCc4ccco4)c3)CC2)c1 ZINC000100136193 554227023 /nfs/dbraw/zinc/22/70/23/554227023.db2.gz YKQACVCFKUHMBP-UHFFFAOYSA-N 0 0 521.939 3.872 50 5 KHBARN Cc1cc(C)n(-c2cc(N3CCN(C(=O)c4ccccc4I)CC3)ccc2[N+](=O)[O-])n1 ZINC000100136219 554226930 /nfs/dbraw/zinc/22/69/30/554226930.db2.gz AYSLOJHTUYITPR-UHFFFAOYSA-N 0 0 531.354 3.964 50 5 KHBARN CCOC(=O)c1ccc(NC(=O)CN(c2ccc(OC)cc2)S(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1 ZINC000100204315 554247698 /nfs/dbraw/zinc/24/76/98/554247698.db2.gz VABCOZFJZNQVPK-UHFFFAOYSA-N 0 0 527.555 3.923 50 5 KHBARN CCOC(=O)c1ccccc1NC(=O)CN(c1ccc(OC)cc1)S(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1 ZINC000100208155 554248274 /nfs/dbraw/zinc/24/82/74/554248274.db2.gz SZKRNAVXEHFZTD-UHFFFAOYSA-N 0 0 527.555 3.923 50 5 KHBARN CCOC(=O)N1C=CN(c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])[C@@H]1c1nccn1-c1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000100217439 554251199 /nfs/dbraw/zinc/25/11/99/554251199.db2.gz BCPNTROHFZDUJZ-FQEVSTJZSA-N 0 0 540.405 3.954 50 5 KHBARN CCOC(=O)N1C=CN(c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])[C@H]1c1nccn1-c1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000100217443 554251221 /nfs/dbraw/zinc/25/12/21/554251221.db2.gz BCPNTROHFZDUJZ-HXUWFJFHSA-N 0 0 540.405 3.954 50 5 KHBARN CCOc1cc(/C=C2\SC(=N)NC2=O)cc(Br)c1OS(=O)(=O)c1ccc([N+](=O)[O-])cc1 ZINC000100230901 554256786 /nfs/dbraw/zinc/25/67/86/554256786.db2.gz HSSXNMPUSJFTJK-DHDCSXOGSA-N 0 0 528.362 3.662 50 5 KHBARN COc1ccccc1N1CCN(c2cc(N3CCN(S(=O)(=O)c4ccc(C)cc4)CC3)ccc2[N+](=O)[O-])CC1 ZINC000100241373 554260549 /nfs/dbraw/zinc/26/05/49/554260549.db2.gz OUZDMWYDFXTJQE-UHFFFAOYSA-N 0 0 551.669 3.749 50 5 KHBARN CC(=O)Nc1ccc(S(=O)(=O)N2CCN(c3ccc([N+](=O)[O-])c(N4CCc5ccccc5C4)c3)CC2)cc1 ZINC000100280626 554276752 /nfs/dbraw/zinc/27/67/52/554276752.db2.gz IOGCWEARKJNICH-UHFFFAOYSA-N 0 0 535.626 3.627 50 5 KHBARN COc1ccccc1N1CCN(c2cc(N3CCN(S(=O)(=O)Cc4ccccc4)CC3)ccc2[N+](=O)[O-])CC1 ZINC000100281202 554276661 /nfs/dbraw/zinc/27/66/61/554276661.db2.gz TXNSCYLUWYGXEI-UHFFFAOYSA-N 0 0 551.669 3.582 50 5 KHBARN COc1ccc(S(=O)(=O)N2CCN(c3ccc([N+](=O)[O-])c(NCCc4ccc(OC)c(OC)c4)c3)CC2)cc1F ZINC000100288731 554281579 /nfs/dbraw/zinc/28/15/79/554281579.db2.gz MPFAPMDMEMAZMV-UHFFFAOYSA-N 0 0 574.631 3.925 50 5 KHBARN COc1ccc(CC(=O)N[C@H](NC(=S)Nc2ccc([N+](=O)[O-])cc2)C(Cl)(Cl)Cl)cc1OC ZINC000100302233 1066189629 /nfs/dbraw/zinc/18/96/29/1066189629.db2.gz HZOFTFOJXBKLKF-QGZVFWFLSA-N 0 0 521.810 3.954 50 5 KHBARN COc1ccc(CC(=O)N[C@@H](NC(=S)Nc2ccc([N+](=O)[O-])cc2)C(Cl)(Cl)Cl)cc1OC ZINC000100302236 1066189670 /nfs/dbraw/zinc/18/96/70/1066189670.db2.gz HZOFTFOJXBKLKF-KRWDZBQOSA-N 0 0 521.810 3.954 50 5 KHBARN COc1ccc(NC(=S)N[C@H](NC(=O)Cc2ccc(OC)c(OC)c2)C(Cl)(Cl)Cl)c([N+](=O)[O-])c1 ZINC000100302243 1066189565 /nfs/dbraw/zinc/18/95/65/1066189565.db2.gz ANBIGUWHYKPHQQ-SFHVURJKSA-N 0 0 551.836 3.962 50 5 KHBARN COc1ccc(NC(=S)N[C@@H](NC(=O)Cc2ccc(OC)c(OC)c2)C(Cl)(Cl)Cl)c([N+](=O)[O-])c1 ZINC000100302246 1066189665 /nfs/dbraw/zinc/18/96/65/1066189665.db2.gz ANBIGUWHYKPHQQ-GOSISDBHSA-N 0 0 551.836 3.962 50 5 KHBARN CS(=O)(=O)N1CCN(c2ccc([N+](=O)[O-])c(-n3nc(-c4ccc(Cl)cc4)c4ccccc4c3=O)c2)CC1 ZINC000100322074 554306394 /nfs/dbraw/zinc/30/63/94/554306394.db2.gz MMJXVGXEPNVBRU-UHFFFAOYSA-N 0 0 540.001 3.696 50 5 KHBARN Cc1ccc(S(=O)(=O)N2CCN(c3ccc(C(=O)NC4C5CC6CC(C5)CC4C6)cc3[N+](=O)[O-])CC2)cc1 ZINC000100327184 554310685 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ZINC000100405013 554373261 /nfs/dbraw/zinc/37/32/61/554373261.db2.gz AGJXAPXBKDAEGO-UHFFFAOYSA-N 0 0 532.553 3.751 50 5 KHBARN Cc1cc(NC(=S)NC(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)cc(-c2nc3ncccc3o2)c1O ZINC000100405131 554373173 /nfs/dbraw/zinc/37/31/73/554373173.db2.gz QVNBZWDNYQVBHV-UHFFFAOYSA-N 0 0 534.554 3.775 50 5 KHBARN Cn1c2ccc(N(Cc3cc4c(cc3Cl)OCO4)S(=O)(=O)c3ccccc3[N+](=O)[O-])cc2n(C)c1=O ZINC000100419149 554385443 /nfs/dbraw/zinc/38/54/43/554385443.db2.gz VAZHQQXZFRGCGP-UHFFFAOYSA-N 0 0 530.946 3.563 50 5 KHBARN O=C(OCC(COC(=O)c1ccc([N+](=O)[O-])cc1)OC(=O)c1ccc([N+](=O)[O-])cc1)c1ccc([N+](=O)[O-])cc1 ZINC000100475246 554400608 /nfs/dbraw/zinc/40/06/08/554400608.db2.gz JTDQKMBDXMZMNX-UHFFFAOYSA-N 0 0 539.409 3.651 50 5 KHBARN CC(=O)c1ccc(OC(=O)c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1OC(=O)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000100497097 554404662 /nfs/dbraw/zinc/40/46/62/554404662.db2.gz VBWKYKMSLGTXGO-UHFFFAOYSA-N 0 0 540.353 3.960 50 5 KHBARN O=C1c2ccc([N+](=O)[O-])cc2C(=O)N1c1ccc2c(c1)S(=O)(=O)c1cc(N3C(=O)c4ccc([N+](=O)[O-])cc4C3=O)ccc1-2 ZINC000100527914 554410549 /nfs/dbraw/zinc/41/05/49/554410549.db2.gz HVHSNVVBSKXHAV-UHFFFAOYSA-N 0 0 596.489 3.917 50 5 KHBARN CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccc(OC)cc4[N+](=O)[O-])o3)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1 ZINC000100534386 554411747 /nfs/dbraw/zinc/41/17/47/554411747.db2.gz LIJFFEZUEJTSFG-SUAMDDGLSA-N 0 0 605.625 3.992 50 5 KHBARN CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccc(OC)cc4[N+](=O)[O-])o3)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1 ZINC000100534390 554411791 /nfs/dbraw/zinc/41/17/91/554411791.db2.gz LIJFFEZUEJTSFG-MFCBUNOESA-N 0 0 605.625 3.992 50 5 KHBARN COc1ccc(CCNC(=O)c2cc3c(nc4ccccn4c3=O)n(C3CCCCC3)c2=N)cc1OC ZINC000100558785 554417298 /nfs/dbraw/zinc/41/72/98/554417298.db2.gz MYOSYBGUOQRUDK-UHFFFAOYSA-N 0 0 501.587 3.624 50 5 KHBARN COc1ccc(C(=O)N/C(=C\c2cccc([N+](=O)[O-])c2)C(=O)Nc2cccc([N+](=O)[O-])c2)cc1[N+](=O)[O-] ZINC000100569774 554421610 /nfs/dbraw/zinc/42/16/10/554421610.db2.gz PBUDLSTWCCVLLC-ODLFYWEKSA-N 0 0 507.415 3.829 50 5 KHBARN O=C1[C@H](N2C(=O)c3cccc([N+](=O)[O-])c3C2=O)[C@H](c2ccc3c(c2)OCO3)N1c1ccc(Br)cc1 ZINC000100577798 554423645 /nfs/dbraw/zinc/42/36/45/554423645.db2.gz OFCIUDOJPLEYFK-LEWJYISDSA-N 0 0 536.294 3.839 50 5 KHBARN O=C1[C@@H](N2C(=O)c3cccc([N+](=O)[O-])c3C2=O)[C@H](c2ccc3c(c2)OCO3)N1c1ccc(Br)cc1 ZINC000100577801 554423630 /nfs/dbraw/zinc/42/36/30/554423630.db2.gz OFCIUDOJPLEYFK-SFTDATJTSA-N 0 0 536.294 3.839 50 5 KHBARN O=C1[C@H](N2C(=O)c3cccc([N+](=O)[O-])c3C2=O)[C@@H](c2ccc3c(c2)OCO3)N1c1ccc(Br)cc1 ZINC000100577804 554423548 /nfs/dbraw/zinc/42/35/48/554423548.db2.gz OFCIUDOJPLEYFK-NHCUHLMSSA-N 0 0 536.294 3.839 50 5 KHBARN O=C1[C@@H](N2C(=O)c3cccc([N+](=O)[O-])c3C2=O)[C@@H](c2ccc3c(c2)OCO3)N1c1ccc(Br)cc1 ZINC000100577807 554423568 /nfs/dbraw/zinc/42/35/68/554423568.db2.gz OFCIUDOJPLEYFK-RTWAWAEBSA-N 0 0 536.294 3.839 50 5 KHBARN COc1ccc(N2C(=O)[C@@H](N3C(=O)c4cccc([N+](=O)[O-])c4C3=O)[C@H]2c2ccc3c(c2)OCO3)cc1Cl ZINC000100578148 554424496 /nfs/dbraw/zinc/42/44/96/554424496.db2.gz AZFMXUCBQPVHLE-YADHBBJMSA-N 0 0 521.869 3.738 50 5 KHBARN COc1ccc(N2C(=O)[C@@H](N3C(=O)c4cccc([N+](=O)[O-])c4C3=O)[C@@H]2c2ccc3c(c2)OCO3)cc1Cl ZINC000100578152 554424407 /nfs/dbraw/zinc/42/44/07/554424407.db2.gz AZFMXUCBQPVHLE-VXKWHMMOSA-N 0 0 521.869 3.738 50 5 KHBARN COc1ccc(N2C(=O)[C@H](N3C(=O)c4cccc([N+](=O)[O-])c4C3=O)[C@H]2c2ccc3c(c2)OCO3)cc1Cl ZINC000100578154 554424528 /nfs/dbraw/zinc/42/45/28/554424528.db2.gz AZFMXUCBQPVHLE-FGZHOGPDSA-N 0 0 521.869 3.738 50 5 KHBARN COc1ccc(N2C(=O)[C@H](N3C(=O)c4cccc([N+](=O)[O-])c4C3=O)[C@@H]2c2ccc3c(c2)OCO3)cc1Cl ZINC000100578158 554424523 /nfs/dbraw/zinc/42/45/23/554424523.db2.gz AZFMXUCBQPVHLE-FCHUYYIVSA-N 0 0 521.869 3.738 50 5 KHBARN CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4cc([N+](=O)[O-])ccc4OC)o3)c(=O)n2[C@@H]1c1ccccc1OC ZINC000100618426 554433535 /nfs/dbraw/zinc/43/35/35/554433535.db2.gz UMIQZKOIVOWWMV-LMSRTUJASA-N 0 0 575.599 3.984 50 5 KHBARN CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4cc([N+](=O)[O-])ccc4OC)o3)c(=O)n2[C@H]1c1ccccc1OC ZINC000100618430 554433540 /nfs/dbraw/zinc/43/35/40/554433540.db2.gz UMIQZKOIVOWWMV-RISWYLRJSA-N 0 0 575.599 3.984 50 5 KHBARN CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccc(OC)cc4[N+](=O)[O-])o3)c(=O)n2[C@@H]1c1ccccc1OC ZINC000100618462 554433507 /nfs/dbraw/zinc/43/35/07/554433507.db2.gz ICADBHRTCFFFBV-LMSRTUJASA-N 0 0 575.599 3.984 50 5 KHBARN CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccc(OC)cc4[N+](=O)[O-])o3)c(=O)n2[C@H]1c1ccccc1OC ZINC000100618468 554433548 /nfs/dbraw/zinc/43/35/48/554433548.db2.gz ICADBHRTCFFFBV-RISWYLRJSA-N 0 0 575.599 3.984 50 5 KHBARN CCOC(=O)c1ccccc1NC(=O)CN(c1ccc(OC)cc1OC)S(=O)(=O)c1ccccc1[N+](=O)[O-] ZINC000100702878 554452531 /nfs/dbraw/zinc/45/25/31/554452531.db2.gz VQJMQGCHRIEFPX-UHFFFAOYSA-N 0 0 543.554 3.623 50 5 KHBARN COc1ccc(N(S(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)S(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1 ZINC000100717873 554454919 /nfs/dbraw/zinc/45/49/19/554454919.db2.gz CEQVTRCJZDBQEA-UHFFFAOYSA-N 0 0 521.529 3.713 50 5 KHBARN CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccc([N+](=O)[O-])cc4OC)o3)c(=O)n2[C@@H]1c1cc(OC)ccc1OC ZINC000100745937 554464375 /nfs/dbraw/zinc/46/43/75/554464375.db2.gz PDXHMZNKQJIWIY-SUAMDDGLSA-N 0 0 605.625 3.992 50 5 KHBARN CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccc([N+](=O)[O-])cc4OC)o3)c(=O)n2[C@H]1c1cc(OC)ccc1OC ZINC000100745940 554464379 /nfs/dbraw/zinc/46/43/79/554464379.db2.gz PDXHMZNKQJIWIY-MFCBUNOESA-N 0 0 605.625 3.992 50 5 KHBARN CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccc([N+](=O)[O-])cc4)o3)c(=O)n2[C@@H]1c1cccc(OC)c1 ZINC000100746143 554464836 /nfs/dbraw/zinc/46/48/36/554464836.db2.gz JVCMAPOBKNOQRR-LWUPDDLQSA-N 0 0 545.573 3.975 50 5 KHBARN CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccc([N+](=O)[O-])cc4)o3)c(=O)n2[C@H]1c1cccc(OC)c1 ZINC000100746145 554464764 /nfs/dbraw/zinc/46/47/64/554464764.db2.gz JVCMAPOBKNOQRR-GJFKPFFXSA-N 0 0 545.573 3.975 50 5 KHBARN CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4cc([N+](=O)[O-])ccc4OC)o3)c(=O)n2[C@@H]1c1cccc(OC)c1 ZINC000100746150 554464739 /nfs/dbraw/zinc/46/47/39/554464739.db2.gz DHVBAFKHAHDECQ-LMSRTUJASA-N 0 0 575.599 3.984 50 5 KHBARN CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4cc([N+](=O)[O-])ccc4OC)o3)c(=O)n2[C@H]1c1cccc(OC)c1 ZINC000100746153 554464730 /nfs/dbraw/zinc/46/47/30/554464730.db2.gz DHVBAFKHAHDECQ-RISWYLRJSA-N 0 0 575.599 3.984 50 5 KHBARN CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccc([N+](=O)[O-])cc4OC)o3)c(=O)n2[C@@H]1c1ccccc1 ZINC000100746207 554464804 /nfs/dbraw/zinc/46/48/04/554464804.db2.gz XFKHXIDVJXQTEV-LWUPDDLQSA-N 0 0 545.573 3.975 50 5 KHBARN CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccc([N+](=O)[O-])cc4OC)o3)c(=O)n2[C@H]1c1ccccc1 ZINC000100746213 554464874 /nfs/dbraw/zinc/46/48/74/554464874.db2.gz XFKHXIDVJXQTEV-GJFKPFFXSA-N 0 0 545.573 3.975 50 5 KHBARN CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccc([N+](=O)[O-])cc4OC)o3)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1 ZINC000100746316 554465021 /nfs/dbraw/zinc/46/50/21/554465021.db2.gz OWUNCELTDWGLRH-SUAMDDGLSA-N 0 0 605.625 3.992 50 5 KHBARN CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccc([N+](=O)[O-])cc4OC)o3)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1 ZINC000100746319 554465068 /nfs/dbraw/zinc/46/50/68/554465068.db2.gz OWUNCELTDWGLRH-MFCBUNOESA-N 0 0 605.625 3.992 50 5 KHBARN CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccn3-c3ccc([N+](=O)[O-])cc3)c(=O)n2[C@@H]1c1cccc(OC)c1 ZINC000100747378 554465641 /nfs/dbraw/zinc/46/56/41/554465641.db2.gz TYRUOLJDDBVFKR-OWXSRONMSA-N 0 0 544.589 3.506 50 5 KHBARN CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccn3-c3ccc([N+](=O)[O-])cc3)c(=O)n2[C@H]1c1cccc(OC)c1 ZINC000100747381 554465608 /nfs/dbraw/zinc/46/56/08/554465608.db2.gz TYRUOLJDDBVFKR-ZMIGGIFCSA-N 0 0 544.589 3.506 50 5 KHBARN COc1ccc(CCn2c(=N)c(C(=O)NCCc3ccccc3)cc3c2nc2c(C)cccn2c3=O)cc1OC ZINC000100754725 554466797 /nfs/dbraw/zinc/46/67/97/554466797.db2.gz IETHOULFMICKPR-UHFFFAOYSA-N 0 0 537.620 3.669 50 5 biogenic KHBARN COc1ccc(CNC(=O)c2cc3c(nc4c(C)cccn4c3=O)n(CCc3ccc(OC)c(OC)c3)c2=N)cc1 ZINC000100754875 554466622 /nfs/dbraw/zinc/46/66/22/554466622.db2.gz DQWMDBOZKSUERY-UHFFFAOYSA-N 0 0 553.619 3.636 50 5 biogenic KHBARN COc1ccc(CCn2c(=N)c(C(=O)NCCc3ccc(OC)c(OC)c3)cc3c2nc2c(C)cccn2c3=O)cc1 ZINC000100758973 554467326 /nfs/dbraw/zinc/46/73/26/554467326.db2.gz FNPLONDWPBNJSF-UHFFFAOYSA-N 0 0 567.646 3.678 50 5 biogenic KHBARN COc1ccc(CCNC(=O)c2cc3c(nc4c(C)cccn4c3=O)n(CCc3ccc(OC)c(OC)c3)c2=N)cc1OC ZINC000100774749 554471856 /nfs/dbraw/zinc/47/18/56/554471856.db2.gz GFBUHQACAWEWNQ-UHFFFAOYSA-N 0 0 597.672 3.687 50 5 biogenic KHBARN O=c1[nH]c2c(s1)[C@@H](c1cccc([N+](=O)[O-])c1)[C@H]1C(=O)N(c3ccc(Br)cc3)C(=O)[C@@H]1S2 ZINC000100804146 554474565 /nfs/dbraw/zinc/47/45/65/554474565.db2.gz LFODMOSKFXPBHF-SQWLQELKSA-N 0 0 518.370 3.903 50 5 KHBARN O=c1[nH]c2c(s1)[C@H](c1cccc([N+](=O)[O-])c1)[C@H]1C(=O)N(c3ccc(Br)cc3)C(=O)[C@@H]1S2 ZINC000100804147 554474583 /nfs/dbraw/zinc/47/45/83/554474583.db2.gz LFODMOSKFXPBHF-IIAWOOMASA-N 0 0 518.370 3.903 50 5 KHBARN O=c1[nH]c2c(s1)[C@@H](c1ccc([N+](=O)[O-])cc1)[C@H]1C(=O)N(c3ccc(Br)cc3)C(=O)[C@@H]1S2 ZINC000100804167 554474521 /nfs/dbraw/zinc/47/45/21/554474521.db2.gz SKOIOUSSWIJRGM-SQWLQELKSA-N 0 0 518.370 3.903 50 5 KHBARN O=c1[nH]c2c(s1)[C@H](c1ccc([N+](=O)[O-])cc1)[C@H]1C(=O)N(c3ccc(Br)cc3)C(=O)[C@@H]1S2 ZINC000100804170 554474571 /nfs/dbraw/zinc/47/45/71/554474571.db2.gz SKOIOUSSWIJRGM-IIAWOOMASA-N 0 0 518.370 3.903 50 5 KHBARN C[C@@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(C(=O)Nc3ncc(S(=O)(=O)c4ccc([N+](=O)[O-])cc4)s3)cc2)C1 ZINC000100815451 554476157 /nfs/dbraw/zinc/47/61/57/554476157.db2.gz UMZQSJKAFBOXFN-IYBDPMFKSA-N 0 0 564.667 3.803 50 5 KHBARN C[C@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(C(=O)Nc3ncc(S(=O)(=O)c4ccc([N+](=O)[O-])cc4)s3)cc2)C1 ZINC000100815452 554476152 /nfs/dbraw/zinc/47/61/52/554476152.db2.gz UMZQSJKAFBOXFN-HOTGVXAUSA-N 0 0 564.667 3.803 50 5 KHBARN C[C@@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(C(=O)Nc3ncc(S(=O)(=O)c4ccc([N+](=O)[O-])cc4)s3)cc2)C1 ZINC000100815453 554476261 /nfs/dbraw/zinc/47/62/61/554476261.db2.gz UMZQSJKAFBOXFN-HZPDHXFCSA-N 0 0 564.667 3.803 50 5 KHBARN O=C(Nc1cccc(NC(=O)c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)c1)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1 ZINC000100816482 554476786 /nfs/dbraw/zinc/47/67/86/554476786.db2.gz OVGVGHMXNTXFFW-UHFFFAOYSA-N 0 0 576.566 3.681 50 5 KHBARN COc1ccccc1-n1c(CNC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)nnc1SCC(=O)Nc1nnc(C)s1 ZINC000100816739 554476782 /nfs/dbraw/zinc/47/67/82/554476782.db2.gz RLOYCZNWWZHNPY-UHFFFAOYSA-N 0 0 575.032 3.658 50 5 KHBARN O=C(CSc1nnc(CNC(=O)c2cccs2)n1-c1ccc([N+](=O)[O-])cc1)N1CCc2ccccc21 ZINC000100816857 554476957 /nfs/dbraw/zinc/47/69/57/554476957.db2.gz IDRJASWQCFKTNO-UHFFFAOYSA-N 0 0 520.596 3.848 50 5 KHBARN CCOC(=O)c1ccc(NC(=O)CSc2nnc(NC(=O)c3cc(OC)c(OC)cc3[N+](=O)[O-])s2)cc1 ZINC000100816923 554476960 /nfs/dbraw/zinc/47/69/60/554476960.db2.gz XNTANZMCUJKWNT-UHFFFAOYSA-N 0 0 547.571 3.623 50 5 KHBARN CCOC(=O)c1sc(NC(=O)[C@@H](C)Sc2nnc(CNC(=O)c3ccc(C)c([N+](=O)[O-])c3)n2C)c(C(=O)OCC)c1C ZINC000100817325 554477766 /nfs/dbraw/zinc/47/77/66/554477766.db2.gz YFZCIJDRSQBBOI-OAHLLOKOSA-N 0 0 618.694 3.804 50 5 KHBARN CCOC(=O)c1sc(NC(=O)[C@H](C)Sc2nnc(CNC(=O)c3ccc(C)c([N+](=O)[O-])c3)n2C)c(C(=O)OCC)c1C ZINC000100817327 554477727 /nfs/dbraw/zinc/47/77/27/554477727.db2.gz YFZCIJDRSQBBOI-HNNXBMFYSA-N 0 0 618.694 3.804 50 5 KHBARN CCOC(=O)c1cc2c(=O)n3ccccc3nc2n(C2CCCCC2)/c1=N/C(=O)c1ccccc1[N+](=O)[O-] ZINC000100820888 554479957 /nfs/dbraw/zinc/47/99/57/554479957.db2.gz PELMDWRXPCOPKF-RMLRFSFXSA-N 0 0 515.526 3.980 50 5 KHBARN CCOC(=O)c1cc2c(=O)n3ccccc3nc2n(CCCOC)/c1=N/C(=O)c1ccc(C(F)(F)F)cc1 ZINC000100823310 554481434 /nfs/dbraw/zinc/48/14/34/554481434.db2.gz KOQXUOUUMYBZNB-DFKUXCBWSA-N 0 0 528.487 3.622 50 5 KHBARN CCOC(=O)c1cc2c(=O)n3ccccc3nc2n(C[C@@H]2CCCO2)/c1=N/C(=O)c1ccc(C(F)(F)F)cc1 ZINC000100823326 554481457 /nfs/dbraw/zinc/48/14/57/554481457.db2.gz CAWCGFYDQWSBLS-LCYGGINZSA-N 0 0 540.498 3.765 50 5 KHBARN CCOC(=O)c1cc2c(=O)n3ccccc3nc2n(C[C@H]2CCCO2)/c1=N/C(=O)c1ccc(C(F)(F)F)cc1 ZINC000100823328 554481317 /nfs/dbraw/zinc/48/13/17/554481317.db2.gz CAWCGFYDQWSBLS-WTFZCVHDSA-N 0 0 540.498 3.765 50 5 KHBARN CCS(=O)(=O)Nc1cccc(C2=NN(S(=O)(=O)c3ccc(OC)cc3)[C@H](c3cccc([N+](=O)[O-])c3)C2)c1 ZINC000100826169 554482237 /nfs/dbraw/zinc/48/22/37/554482237.db2.gz JDXYHKDFGZBIAX-DEOSSOPVSA-N 0 0 544.611 3.905 50 5 KHBARN CCS(=O)(=O)Nc1cccc(C2=NN(S(=O)(=O)c3ccc(OC)cc3)[C@@H](c3cccc([N+](=O)[O-])c3)C2)c1 ZINC000100826171 554482308 /nfs/dbraw/zinc/48/23/08/554482308.db2.gz JDXYHKDFGZBIAX-XMMPIXPASA-N 0 0 544.611 3.905 50 5 KHBARN O=C(C1=C2C(O)N(c3ccc4c(c3)OCO4)C(=O)[C@@H]2[C@H]2C=Cc3ccccc3N12)c1cccc([N+](=O)[O-])c1 ZINC000100829916 554482504 /nfs/dbraw/zinc/48/25/04/554482504.db2.gz VRBPBDGKVJTAHP-HVHOJJEHSA-N 0 0 509.474 3.596 50 5 KHBARN O=C(C1=C2C(O)N(c3ccc4c(c3)OCCO4)C(=O)[C@@H]2[C@@H]2c3ccccc3C=CN12)c1cccc([N+](=O)[O-])c1 ZINC000100834341 554483142 /nfs/dbraw/zinc/48/31/42/554483142.db2.gz KHYVHZYUPFJALG-QYOOZWMWSA-N 0 0 523.501 3.764 50 5 KHBARN O=C(C1=C2C(O)N(c3ccc4c(c3)OCCO4)C(=O)[C@@H]2[C@H]2c3ccccc3C=CN12)c1cccc([N+](=O)[O-])c1 ZINC000100834346 554483202 /nfs/dbraw/zinc/48/32/02/554483202.db2.gz KHYVHZYUPFJALG-QUMGSSFMSA-N 0 0 523.501 3.764 50 5 KHBARN COC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4ccccc4[N+](=O)[O-])o3)c(=O)n2[C@H]1c1ccc(OC(C)=O)c(OC)c1 ZINC000100838293 554485483 /nfs/dbraw/zinc/48/54/83/554485483.db2.gz WCPYZKUGAMYPRD-KEQCBNTKSA-N 0 0 589.582 3.510 50 5 KHBARN COC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4ccccc4[N+](=O)[O-])o3)c(=O)n2[C@@H]1c1ccc(OC(C)=O)c(OC)c1 ZINC000100838294 554485484 /nfs/dbraw/zinc/48/54/84/554485484.db2.gz WCPYZKUGAMYPRD-JAYSWQADSA-N 0 0 589.582 3.510 50 5 KHBARN COC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4cccc([N+](=O)[O-])c4)o3)c(=O)n2[C@H]1c1ccc(OC(C)=O)c(OC)c1 ZINC000100838296 554485474 /nfs/dbraw/zinc/48/54/74/554485474.db2.gz KZKOVPVNDXXTNY-KEQCBNTKSA-N 0 0 589.582 3.510 50 5 KHBARN COC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4cccc([N+](=O)[O-])c4)o3)c(=O)n2[C@@H]1c1ccc(OC(C)=O)c(OC)c1 ZINC000100838298 554485473 /nfs/dbraw/zinc/48/54/73/554485473.db2.gz KZKOVPVNDXXTNY-JAYSWQADSA-N 0 0 589.582 3.510 50 5 KHBARN COC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4cccc([N+](=O)[O-])c4)o3)c(=O)n2[C@H]1c1ccc(OC)cc1 ZINC000100838968 554487057 /nfs/dbraw/zinc/48/70/57/554487057.db2.gz FWUXLICWMGYSPA-XPCGLTFESA-N 0 0 531.546 3.585 50 5 KHBARN COC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4cccc([N+](=O)[O-])c4)o3)c(=O)n2[C@@H]1c1ccc(OC)cc1 ZINC000100838973 554487048 /nfs/dbraw/zinc/48/70/48/554487048.db2.gz FWUXLICWMGYSPA-MGSPXPDISA-N 0 0 531.546 3.585 50 5 KHBARN O=C(C1=C2C(O)N(c3ccc4c(c3)OCO4)C(=O)[C@@H]2[C@@H]2c3ccccc3C=CN12)c1cccc([N+](=O)[O-])c1 ZINC000100840129 554488162 /nfs/dbraw/zinc/48/81/62/554488162.db2.gz CGCATMVRGOABAG-NDBXHCKUSA-N 0 0 509.474 3.722 50 5 KHBARN O=C(C1=C2C(O)N(c3ccc4c(c3)OCO4)C(=O)[C@@H]2[C@H]2c3ccccc3C=CN12)c1cccc([N+](=O)[O-])c1 ZINC000100840130 554488191 /nfs/dbraw/zinc/48/81/91/554488191.db2.gz CGCATMVRGOABAG-LIONHTAISA-N 0 0 509.474 3.722 50 5 KHBARN COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@H]2C(=C(C(=O)c3cccc([N+](=O)[O-])c3)N3C=Cc4ccccc4[C@@H]23)C1O ZINC000100854099 554493493 /nfs/dbraw/zinc/49/34/93/554493493.db2.gz DETGABFKQKLPBE-NDBXHCKUSA-N 0 0 540.488 3.910 50 5 KHBARN COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@H]2C(=C(C(=O)c3cccc([N+](=O)[O-])c3)N3C=Cc4ccccc4[C@H]23)C1O ZINC000100854101 554493529 /nfs/dbraw/zinc/49/35/29/554493529.db2.gz DETGABFKQKLPBE-LIONHTAISA-N 0 0 540.488 3.910 50 5 KHBARN O=C(C1=C2C(O)N(c3cccc([N+](=O)[O-])c3)C(=O)[C@@H]2[C@@H]2c3ccccc3C=CN12)c1cccc([N+](=O)[O-])c1 ZINC000100856252 554493360 /nfs/dbraw/zinc/49/33/60/554493360.db2.gz VLVIUPPREMHOAA-KIHHCIJBSA-N 0 0 510.462 3.901 50 5 KHBARN O=C(C1=C2C(O)N(c3cccc([N+](=O)[O-])c3)C(=O)[C@@H]2[C@H]2c3ccccc3C=CN12)c1cccc([N+](=O)[O-])c1 ZINC000100856259 554493391 /nfs/dbraw/zinc/49/33/91/554493391.db2.gz VLVIUPPREMHOAA-KEZOAJOQSA-N 0 0 510.462 3.901 50 5 KHBARN COc1ccc(Cn2c(=N)c(S(=O)(=O)c3ccc(C)cc3)cc3c2nc2c(C)cccn2c3=O)cc1 ZINC000100863317 554496060 /nfs/dbraw/zinc/49/60/60/554496060.db2.gz XCMNQASRPDMTFT-UHFFFAOYSA-N 0 0 500.580 3.635 50 5 KHBARN CC(=O)Oc1ccc(N2C(=O)[C@H]3C(=C(C(=O)c4cccc([N+](=O)[O-])c4)N4C=Cc5ccccc5[C@@H]34)C2O)cc1 ZINC000100874281 554503194 /nfs/dbraw/zinc/50/31/94/554503194.db2.gz VZSIHNPOKJBQQL-QYOOZWMWSA-N 0 0 523.501 3.918 50 5 KHBARN CC(=O)Oc1ccc(N2C(=O)[C@H]3C(=C(C(=O)c4cccc([N+](=O)[O-])c4)N4C=Cc5ccccc5[C@H]34)C2O)cc1 ZINC000100874287 554503220 /nfs/dbraw/zinc/50/32/20/554503220.db2.gz VZSIHNPOKJBQQL-QUMGSSFMSA-N 0 0 523.501 3.918 50 5 KHBARN COc1ccc(OC)c(N2C(=O)[C@@H]3[C@H](C2=O)[C@H]2C=Cc4ccccc4N2[C@@H]3C(=O)Nc2ccc([N+](=O)[O-])cc2)c1 ZINC000100884033 554508052 /nfs/dbraw/zinc/50/80/52/554508052.db2.gz SEVAWFOOYQKWEB-MYCYEZBNSA-N 0 0 540.532 3.641 50 5 KHBARN COc1ccc(OC)c(NC(=O)[C@H]2[C@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)[C@H]3[C@@H]3C=Cc4ccccc4N23)c1 ZINC000100884318 554508033 /nfs/dbraw/zinc/50/80/33/554508033.db2.gz RMFPQTYHSOMBIJ-ZCLKUGBOSA-N 0 0 540.532 3.641 50 5 KHBARN COc1ccc(OC)c(NC(=O)[C@H]2[C@H]3C(=O)N(c4cccc([N+](=O)[O-])c4)C(=O)[C@H]3[C@@H]3C=Cc4ccccc4N23)c1 ZINC000100884388 554508152 /nfs/dbraw/zinc/50/81/52/554508152.db2.gz MGQMZQQGUACFSE-ZCLKUGBOSA-N 0 0 540.532 3.641 50 5 KHBARN COc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@H]2C=Cc4ccccc4N2[C@@H]3C(=O)Nc2ccc([N+](=O)[O-])cc2)c(OC)c1 ZINC000100886171 554508746 /nfs/dbraw/zinc/50/87/46/554508746.db2.gz ZEGURRDRTCVBQE-RCOXAODPSA-N 0 0 540.532 3.641 50 5 KHBARN Cc1nn(-c2ccccc2)c2nc(CC(C)C)nc(N3CCN(S(=O)(=O)c4ccc([N+](=O)[O-])cc4)CC3)c12 ZINC000100891041 554512016 /nfs/dbraw/zinc/51/20/16/554512016.db2.gz RBJCWUWHFLHELP-UHFFFAOYSA-N 0 0 535.630 3.742 50 5 KHBARN O=C(CNc1ccc(S(=O)(=O)C(F)(F)F)cc1[N+](=O)[O-])Nc1cc(S(=O)(=O)C(F)(F)F)ccc1Cl ZINC000100891904 554512285 /nfs/dbraw/zinc/51/22/85/554512285.db2.gz UZHIZBWYXPOANZ-UHFFFAOYSA-N 0 0 569.845 3.886 50 5 KHBARN COC(=O)c1ccccc1N1C(=O)[C@H]2C(=C(C(=O)c3cccc([N+](=O)[O-])c3)N3C=Cc4ccccc4[C@@H]23)C1O ZINC000100892240 554512322 /nfs/dbraw/zinc/51/23/22/554512322.db2.gz ZZKKLEDVRBESCF-NDBXHCKUSA-N 0 0 523.501 3.780 50 5 KHBARN COC(=O)c1ccccc1N1C(=O)[C@H]2C(=C(C(=O)c3cccc([N+](=O)[O-])c3)N3C=Cc4ccccc4[C@H]23)C1O ZINC000100892244 554512268 /nfs/dbraw/zinc/51/22/68/554512268.db2.gz ZZKKLEDVRBESCF-LIONHTAISA-N 0 0 523.501 3.780 50 5 KHBARN O=C(C1=C2C(O)N(c3ccc4c(c3)OCCO4)C(=O)[C@@H]2[C@H]2C=Cc3ccccc3N12)c1cccc([N+](=O)[O-])c1 ZINC000100894456 554513382 /nfs/dbraw/zinc/51/33/82/554513382.db2.gz VJDFSXIVHQARBH-MYCYEZBNSA-N 0 0 523.501 3.639 50 5 KHBARN COc1ccc(N(S(=O)(=O)c2cccc([N+](=O)[O-])c2)S(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1Cl ZINC000100895044 554513831 /nfs/dbraw/zinc/51/38/31/554513831.db2.gz GPIDLPRMCWGSHY-UHFFFAOYSA-N 0 0 527.920 3.749 50 5 KHBARN O=C(C1=C2C(O)N(c3ccc([N+](=O)[O-])cc3)C(=O)[C@@H]2[C@@H]2c3ccccc3C=CN12)c1cccc([N+](=O)[O-])c1 ZINC000100902300 554515023 /nfs/dbraw/zinc/51/50/23/554515023.db2.gz OMVGBLPMDFDFFN-KIHHCIJBSA-N 0 0 510.462 3.901 50 5 KHBARN O=C(C1=C2C(O)N(c3ccc([N+](=O)[O-])cc3)C(=O)[C@@H]2[C@H]2c3ccccc3C=CN12)c1cccc([N+](=O)[O-])c1 ZINC000100902302 554515037 /nfs/dbraw/zinc/51/50/37/554515037.db2.gz OMVGBLPMDFDFFN-KEZOAJOQSA-N 0 0 510.462 3.901 50 5 KHBARN COc1ccc(Cn2c(=N)c(S(=O)(=O)c3ccc(Cl)cc3)cc3c2nc2c(C)cccn2c3=O)cc1 ZINC000100940481 554532201 /nfs/dbraw/zinc/53/22/01/554532201.db2.gz RYDOBLIUKVERNB-UHFFFAOYSA-N 0 0 520.998 3.980 50 5 KHBARN COc1ccc(Cn2c(=N)c(S(=O)(=O)c3ccc(C)c(C)c3)cc3c2nc2c(C)cccn2c3=O)cc1 ZINC000100940491 554532259 /nfs/dbraw/zinc/53/22/59/554532259.db2.gz ANXMQDHQSYVTIY-UHFFFAOYSA-N 0 0 514.607 3.944 50 5 KHBARN COc1ccc(CCn2c(=N)c(C(=O)NCc3ccc(C)cc3)cc3c2nc2c(C)cccn2c3=O)cc1 ZINC000100950213 554537244 /nfs/dbraw/zinc/53/72/44/554537244.db2.gz CFTXGNACDRTOEX-UHFFFAOYSA-N 0 0 507.594 3.927 50 5 KHBARN O=C(Nc1ccc(Cl)cc1)[C@H]1[C@H]2C(=O)N(c3cccc([N+](=O)[O-])c3)C(=O)[C@H]2[C@@H]2c3ccccc3C=NN12 ZINC000100953208 554538064 /nfs/dbraw/zinc/53/80/64/554538064.db2.gz AEDWNBWLDXDEKE-WZYRSQIMSA-N 0 0 515.913 3.766 50 5 KHBARN O=C(Nc1ccc(Cl)cc1)[C@H]1[C@H]2C(=O)N(c3cccc([N+](=O)[O-])c3)C(=O)[C@H]2[C@H]2c3ccccc3C=NN12 ZINC000100953211 554538061 /nfs/dbraw/zinc/53/80/61/554538061.db2.gz AEDWNBWLDXDEKE-KAOXLYBCSA-N 0 0 515.913 3.766 50 5 KHBARN N=c1c(C(=O)Nc2nnc(SCc3ccccc3)s2)cc2c(=O)n3ccccc3nc2n1Cc1cccnc1 ZINC000100956208 554539304 /nfs/dbraw/zinc/53/93/04/554539304.db2.gz FDTAUZCPHIRRAW-UHFFFAOYSA-N 0 0 552.645 3.968 50 5 KHBARN Cn1c(=N)c(C(=O)Nc2nnc(SCc3ccccc3Cl)s2)cc2c1nc1ccccn1c2=O ZINC000100956250 554539579 /nfs/dbraw/zinc/53/95/79/554539579.db2.gz RRYIGNMSZRFPIF-UHFFFAOYSA-N 0 0 510.004 3.715 50 5 KHBARN Cc1ccc([N+](=O)[O-])cc1N1C(=O)[C@@H]2[C@H](C1=O)[C@H]1C=Cc3ccccc3N1[C@@H]2C(=O)Nc1ccc([N+](=O)[O-])cc1 ZINC000100957589 554540470 /nfs/dbraw/zinc/54/04/70/554540470.db2.gz HMAUMKVUAWWLKY-DFXJHMEVSA-N 0 0 539.504 3.840 50 5 KHBARN COc1ccc(N2C(=O)[C@H]3[C@@H]4C=Cc5ccccc5N4[C@@H](C(=O)Nc4ccc([N+](=O)[O-])cc4)[C@H]3C2=O)cc1 ZINC000100957943 554540904 /nfs/dbraw/zinc/54/09/04/554540904.db2.gz NWGOBZXOXZNIAE-OJJQZRKESA-N 0 0 510.506 3.632 50 5 KHBARN CC(=O)Oc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@H]2C=Cc4ccccc4N2[C@@H]3C(=O)Nc2ccc([N+](=O)[O-])cc2)cc1 ZINC000100958074 554540888 /nfs/dbraw/zinc/54/08/88/554540888.db2.gz WXKOUNVIDBHIPP-POTDNYQPSA-N 0 0 538.516 3.549 50 5 KHBARN O=C(Nc1ccc([N+](=O)[O-])cc1)[C@@H]1[C@@H]2C(=O)N(c3cccc([N+](=O)[O-])c3)C(=O)[C@@H]2[C@H]2C=Cc3ccccc3N21 ZINC000100963882 554542958 /nfs/dbraw/zinc/54/29/58/554542958.db2.gz XBBLUHKTJHXSSM-YCAMKHIRSA-N 0 0 525.477 3.532 50 5 KHBARN COc1ccc(C(=O)C2=C3C(O)N(c4ccc([N+](=O)[O-])cc4C)C(=O)[C@H]3[C@@H]3c4ccccc4C=NN23)cc1 ZINC000100974696 554546407 /nfs/dbraw/zinc/54/64/07/554546407.db2.gz LJGVDAQGRCKZFB-WSOYEBOPSA-N 0 0 510.506 3.673 50 5 KHBARN COc1ccc(C(=O)C2=C3C(O)N(c4ccc([N+](=O)[O-])cc4C)C(=O)[C@H]3[C@H]3c4ccccc4C=NN23)cc1 ZINC000100974698 554546469 /nfs/dbraw/zinc/54/64/69/554546469.db2.gz LJGVDAQGRCKZFB-ZFFYZDHPSA-N 0 0 510.506 3.673 50 5 KHBARN Cc1cc([N+](=O)[O-])ccc1N1C(=O)[C@H]2[C@@H]3C=Cc4ccccc4N3[C@@H](C(=O)Nc3ccc([N+](=O)[O-])cc3)[C@H]2C1=O ZINC000100986586 554548698 /nfs/dbraw/zinc/54/86/98/554548698.db2.gz YQCWNRLBUMQKIE-OJJQZRKESA-N 0 0 539.504 3.840 50 5 KHBARN O=C(Nc1ccc([N+](=O)[O-])cc1)[C@H]1[C@H]2C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)[C@H]2[C@@H]2C=Cc3ccccc3N12 ZINC000100986626 554548639 /nfs/dbraw/zinc/54/86/39/554548639.db2.gz VTSOLZUPSZLHME-NEWJYFPISA-N 0 0 525.477 3.532 50 5 KHBARN CC(=O)Oc1ccc(C(=O)C2=C3C(O)N(c4ccc([N+](=O)[O-])cc4)C(=O)[C@H]3[C@@H]3C=Cc4ccccc4N23)cc1 ZINC000100989207 554549604 /nfs/dbraw/zinc/54/96/04/554549604.db2.gz VHVQTJYZTZFYLP-ASDGIDEWSA-N 0 0 523.501 3.793 50 5 KHBARN CC(=O)c1ccc(N2C(=O)[C@H]3[C@@H]4C=Cc5ccccc5N4[C@@H](C(=O)Nc4ccc([N+](=O)[O-])cc4)[C@H]3C2=O)cc1 ZINC000100994865 554550835 /nfs/dbraw/zinc/55/08/35/554550835.db2.gz OWMGTNRCWZOTTD-ASDGIDEWSA-N 0 0 522.517 3.826 50 5 KHBARN Cc1onc(-c2ccccc2Cl)c1C(=O)NCCn1ncc2c1ncn(Cc1cccc([N+](=O)[O-])c1)c2=O ZINC000101008111 554556324 /nfs/dbraw/zinc/55/63/24/554556324.db2.gz BFZBJFJERGRPSW-UHFFFAOYSA-N 0 0 533.932 3.596 50 5 KHBARN COC(=O)c1ccc(Oc2cc(C(=O)OC)cc(C(=O)OC)c2)c(NC(=O)CC(=O)c2ccc([N+](=O)[O-])cc2)c1 ZINC000101022643 554562231 /nfs/dbraw/zinc/56/22/31/554562231.db2.gz RZJIAAZRRKQNPF-UHFFFAOYSA-N 0 0 550.476 3.958 50 5 KHBARN COc1ccc(CCn2c(=N)c(C(=O)NC3CCCCC3)cc3c2nc2c(C)cccn2c3=O)cc1OC ZINC000101032522 554565109 /nfs/dbraw/zinc/56/51/09/554565109.db2.gz NERNJWZQJDYOBV-UHFFFAOYSA-N 0 0 515.614 3.759 50 5 KHBARN COc1ccc(CCn2c(=N)c(C(=O)NCc3ccccc3)cc3c2nc2c(C)cccn2c3=O)cc1OC ZINC000101036028 554565494 /nfs/dbraw/zinc/56/54/94/554565494.db2.gz WQMOTWROTJUYMM-UHFFFAOYSA-N 0 0 523.593 3.627 50 5 KHBARN COc1ccc(CCn2c(=N)c(S(=O)(=O)c3ccc(C)cc3)cc3c2nc2ccccn2c3=O)cc1OC ZINC000101046499 554568491 /nfs/dbraw/zinc/56/84/91/554568491.db2.gz GBAHRLXHYBEVMI-UHFFFAOYSA-N 0 0 530.606 3.530 50 5 KHBARN Cc1nc2ccccn2c1P(=Nc1ccc([N+](=O)[O-])cc1Br)(N1CCOCC1)N1CCOCC1 ZINC000101056556 554569730 /nfs/dbraw/zinc/56/97/30/554569730.db2.gz MBPIMFIJSNICJB-UHFFFAOYSA-N 0 0 549.366 3.966 50 5 KHBARN O=C1C[C@H](N2CCN(c3ccc(C(F)(F)F)cc3[N+](=O)[O-])CC2)C(=O)N1c1ccc(F)c(Cl)c1 ZINC000101061397 554570157 /nfs/dbraw/zinc/57/01/57/554570157.db2.gz OLOIVGXLTTWKQK-SFHVURJKSA-N 0 0 500.836 3.860 50 5 KHBARN CCCCCn1c(=N)c(S(=O)(=O)c2ccc(Br)cc2)cc2c1nc1ccccn1c2=O ZINC000101062887 554570665 /nfs/dbraw/zinc/57/06/65/554570665.db2.gz ISKBMLCYLMFFIG-UHFFFAOYSA-N 0 0 501.406 3.914 50 5 KHBARN COc1ccc(CCn2c(=N)c(S(=O)(=O)c3ccc(C)cc3)cc3c2nc2c(C)cccn2c3=O)cc1 ZINC000101065809 554573082 /nfs/dbraw/zinc/57/30/82/554573082.db2.gz XWKAEYGBGWIEMS-UHFFFAOYSA-N 0 0 514.607 3.830 50 5 KHBARN CC(=O)Oc1ccc(C(=O)C2=C3C(O)N(c4cccc([N+](=O)[O-])c4)C(=O)[C@@H]3[C@H]3c4ccccc4C=CN23)cc1 ZINC000101068115 554573273 /nfs/dbraw/zinc/57/32/73/554573273.db2.gz POLBNWSKKGGQQL-BKKFENPESA-N 0 0 523.501 3.918 50 5 KHBARN N=c1c(S(=O)(=O)c2ccc(Br)cc2)cc2c(=O)n3ccccc3nc2n1CCc1ccccc1 ZINC000101071753 554575958 /nfs/dbraw/zinc/57/59/58/554575958.db2.gz OWWUYMQSJIYRPI-UHFFFAOYSA-N 0 0 535.423 3.967 50 5 KHBARN COc1ccc([C@@H]2CC(c3ccc([N+](=O)[O-])cc3)=NN2C(=O)CN(CCN2CCOCC2)C(=O)C2CCCC2)cc1 ZINC000101072565 554576287 /nfs/dbraw/zinc/57/62/87/554576287.db2.gz HQZCIHXHUVJSIB-NDEPHWFRSA-N 0 0 563.655 3.632 50 5 KHBARN COc1ccc([C@H]2CC(c3ccc([N+](=O)[O-])cc3)=NN2C(=O)CN(CCN2CCOCC2)C(=O)C2CCCC2)cc1 ZINC000101072567 554576227 /nfs/dbraw/zinc/57/62/27/554576227.db2.gz HQZCIHXHUVJSIB-MUUNZHRXSA-N 0 0 563.655 3.632 50 5 KHBARN Cc1cccn2c1nc1c(cc(S(=O)(=O)c3ccc(Cl)cc3)c(=N)n1CCCOC(C)C)c2=O ZINC000101072907 554576518 /nfs/dbraw/zinc/57/65/18/554576518.db2.gz PGKRIYTUTRSJRI-UHFFFAOYSA-N 0 0 501.008 3.738 50 5 KHBARN N=c1c(S(=O)(=O)c2ccc(Br)cc2)cc2c(=O)n3ccccc3nc2n1Cc1ccccc1 ZINC000101073075 554576789 /nfs/dbraw/zinc/57/67/89/554576789.db2.gz VBNNHNNJKYBLJM-UHFFFAOYSA-N 0 0 521.396 3.772 50 5 KHBARN COc1ccc([C@@H]2CC(c3ccc([N+](=O)[O-])cc3)=NN2C(=O)CN(CCN2CCOCC2)C(=O)c2ccccc2F)cc1 ZINC000101074157 554576800 /nfs/dbraw/zinc/57/68/00/554576800.db2.gz UFNWYLLBJFEMDT-LJAQVGFWSA-N 0 0 589.624 3.895 50 5 KHBARN COc1ccc([C@H]2CC(c3ccc([N+](=O)[O-])cc3)=NN2C(=O)CN(CCN2CCOCC2)C(=O)c2ccccc2F)cc1 ZINC000101074159 554576793 /nfs/dbraw/zinc/57/67/93/554576793.db2.gz UFNWYLLBJFEMDT-GDLZYMKVSA-N 0 0 589.624 3.895 50 5 KHBARN COc1ccc([C@@H]2CC(c3ccc([N+](=O)[O-])cc3)=NN2C(=O)CN(CCN2CCOCC2)C(=O)CC(C)(C)C)cc1 ZINC000101074184 554576774 /nfs/dbraw/zinc/57/67/74/554576774.db2.gz VBSSWQRMYQQKQY-MHZLTWQESA-N 0 0 565.671 3.878 50 5 KHBARN COc1ccc([C@H]2CC(c3ccc([N+](=O)[O-])cc3)=NN2C(=O)CN(CCN2CCOCC2)C(=O)CC(C)(C)C)cc1 ZINC000101074186 554576753 /nfs/dbraw/zinc/57/67/53/554576753.db2.gz VBSSWQRMYQQKQY-HHHXNRCGSA-N 0 0 565.671 3.878 50 5 KHBARN COc1ccc([C@@H]2CC(c3ccc([N+](=O)[O-])cc3)=NN2C(=O)CN(CCN2CCOCC2)C(=O)c2cccc(F)c2)cc1 ZINC000101074535 554576755 /nfs/dbraw/zinc/57/67/55/554576755.db2.gz 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COc1cc([C@@H]2[C@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)[C@H]3ON2c2ccccc2)c([N+](=O)[O-])cc1OC ZINC000101127499 554646096 /nfs/dbraw/zinc/64/60/96/554646096.db2.gz UYWITWSRZWNZHO-ZLNRFVROSA-N 0 0 520.454 3.571 50 5 KHBARN COc1cc([C@@H]2[C@@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)[C@H]3ON2c2ccccc2)c([N+](=O)[O-])cc1OC ZINC000101127503 554646093 /nfs/dbraw/zinc/64/60/93/554646093.db2.gz UYWITWSRZWNZHO-ZRBLBEILSA-N 0 0 520.454 3.571 50 5 KHBARN CCOc1cc([C@@H]2C(C(=O)OCC(C)C)=C(C)N=c3s/c(=C/c4ccc([N+](=O)[O-])cc4)c(=O)n32)ccc1OC(C)=O ZINC000101130743 554649985 /nfs/dbraw/zinc/64/99/85/554649985.db2.gz GBVGLZHKVXBTFB-DJTCXORXSA-N 0 0 579.631 3.667 50 5 KHBARN CCOc1cc([C@H]2C(C(=O)OCC(C)C)=C(C)N=c3s/c(=C/c4ccc([N+](=O)[O-])cc4)c(=O)n32)ccc1OC(C)=O ZINC000101130745 554649950 /nfs/dbraw/zinc/64/99/50/554649950.db2.gz GBVGLZHKVXBTFB-LNXFQTKESA-N 0 0 579.631 3.667 50 5 KHBARN CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4cccc([N+](=O)[O-])c4)o3)c(=O)n2[C@@H]1c1ccc(OC(C)=O)cc1 ZINC000101131049 554650255 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CCCS(=O)(=O)N(CCOC)CC(=O)N(Cc1ccc(Cl)cc1)C1CCN(C(=O)c2cccc([N+](=O)[O-])c2)CC1 ZINC000102674899 555003769 /nfs/dbraw/zinc/00/37/69/555003769.db2.gz FDQNSJNMBVMVLK-UHFFFAOYSA-N 0 0 595.118 3.570 50 5 KHBARN O=c1[nH]c2c(s1)[C@H](c1cccc([N+](=O)[O-])c1)[C@@H]1C(=O)N(c3ccc(Br)cc3)C(=O)[C@@H]1S2 ZINC000102707471 555015650 /nfs/dbraw/zinc/01/56/50/555015650.db2.gz LFODMOSKFXPBHF-IJEWVQPXSA-N 0 0 518.370 3.903 50 5 KHBARN O=C(Nc1cc(C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)ccc1N1C[C@H]2C[C@@H](C1)c1cccc(=O)n1C2)c1ccncc1 ZINC000102725911 555021538 /nfs/dbraw/zinc/02/15/38/555021538.db2.gz QNESRAFBIULMRG-BVAGGSTKSA-N 0 0 619.682 3.990 50 5 KHBARN CCOC(=O)[C@@H]1CCCN(C(=O)CC2=CSC3=NC(C)=C(C(=O)OC)[C@H](c4ccc([N+](=O)[O-])cc4)N23)C1 ZINC000102742558 555032139 /nfs/dbraw/zinc/03/21/39/555032139.db2.gz JSWMSNIKLLDBLN-VGSWGCGISA-N 0 0 528.587 3.535 50 5 KHBARN CCOC(=O)[C@H]1CCCN(C(=O)CC2=CSC3=NC(C)=C(C(=O)OC)[C@H](c4ccc([N+](=O)[O-])cc4)N23)C1 ZINC000102742561 555032145 /nfs/dbraw/zinc/03/21/45/555032145.db2.gz JSWMSNIKLLDBLN-JTSKRJEESA-N 0 0 528.587 3.535 50 5 KHBARN CCOC(=O)[C@@H]1CCCN(C(=O)CC2=CSC3=NC(C)=C(C(=O)OC)[C@@H](c4ccc([N+](=O)[O-])cc4)N23)C1 ZINC000102742562 555032120 /nfs/dbraw/zinc/03/21/20/555032120.db2.gz JSWMSNIKLLDBLN-VGOFRKELSA-N 0 0 528.587 3.535 50 5 KHBARN CCOC(=O)[C@H]1CCCN(C(=O)CC2=CSC3=NC(C)=C(C(=O)OC)[C@@H](c4ccc([N+](=O)[O-])cc4)N23)C1 ZINC000102742563 555032162 /nfs/dbraw/zinc/03/21/62/555032162.db2.gz JSWMSNIKLLDBLN-HTAPYJJXSA-N 0 0 528.587 3.535 50 5 KHBARN CCOC(=O)C1=C(C)N=C2SC=C(CC(=O)N3CCC[C@@H](C(=O)OCC)C3)N2[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000102742616 555032152 /nfs/dbraw/zinc/03/21/52/555032152.db2.gz OLHTZEZQSFYSCT-JPYJTQIMSA-N 0 0 542.614 3.925 50 5 KHBARN CCOC(=O)C1=C(C)N=C2SC=C(CC(=O)N3CCC[C@H](C(=O)OCC)C3)N2[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000102742618 555032142 /nfs/dbraw/zinc/03/21/42/555032142.db2.gz OLHTZEZQSFYSCT-MBSDFSHPSA-N 0 0 542.614 3.925 50 5 KHBARN CCOC(=O)C1=C(C)N=C2SC=C(CC(=O)N3CCC[C@@H](C(=O)OCC)C3)N2[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000102742619 555032148 /nfs/dbraw/zinc/03/21/48/555032148.db2.gz OLHTZEZQSFYSCT-WZONZLPQSA-N 0 0 542.614 3.925 50 5 KHBARN CCOC(=O)C1=C(C)N=C2SC=C(CC(=O)N3CCC[C@H](C(=O)OCC)C3)N2[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000102742622 555032193 /nfs/dbraw/zinc/03/21/93/555032193.db2.gz OLHTZEZQSFYSCT-FDDCHVKYSA-N 0 0 542.614 3.925 50 5 KHBARN CCOC(=O)C1CCN(C(=O)CC2=CSC3=NC(C)=C(C(=O)OC)[C@H](c4ccc([N+](=O)[O-])cc4)N23)CC1 ZINC000102743105 555033395 /nfs/dbraw/zinc/03/33/95/555033395.db2.gz VDOVGBAWNZGOPB-QFIPXVFZSA-N 0 0 528.587 3.535 50 5 KHBARN CCOC(=O)C1CCN(C(=O)CC2=CSC3=NC(C)=C(C(=O)OC)[C@@H](c4ccc([N+](=O)[O-])cc4)N23)CC1 ZINC000102743109 555033393 /nfs/dbraw/zinc/03/33/93/555033393.db2.gz VDOVGBAWNZGOPB-JOCHJYFZSA-N 0 0 528.587 3.535 50 5 KHBARN CCOC(=O)C1=C(C)N=C2SC=C(CC(=O)N3CCC(C(=O)OCC)CC3)N2[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000102743139 555033673 /nfs/dbraw/zinc/03/36/73/555033673.db2.gz RWBCCQLTCDHMBO-QHCPKHFHSA-N 0 0 542.614 3.925 50 5 KHBARN CCOC(=O)C1=C(C)N=C2SC=C(CC(=O)N3CCC(C(=O)OCC)CC3)N2[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000102743142 555033681 /nfs/dbraw/zinc/03/36/81/555033681.db2.gz RWBCCQLTCDHMBO-HSZRJFAPSA-N 0 0 542.614 3.925 50 5 KHBARN CC1=C(C(=O)OC(C)C)[C@H](c2ccc([N+](=O)[O-])cc2)N2C(CC(=O)NC[C@@H]3CCCO3)=CSC2=N1 ZINC000102746193 555038402 /nfs/dbraw/zinc/03/84/02/555038402.db2.gz JVSNNIMXFIFLPM-UGKGYDQZSA-N 0 0 500.577 3.807 50 5 KHBARN CC1=C(C(=O)OC(C)C)[C@@H](c2ccc([N+](=O)[O-])cc2)N2C(CC(=O)NC[C@@H]3CCCO3)=CSC2=N1 ZINC000102746197 555038430 /nfs/dbraw/zinc/03/84/30/555038430.db2.gz JVSNNIMXFIFLPM-SIKLNZKXSA-N 0 0 500.577 3.807 50 5 KHBARN CC1=C(C(=O)OC(C)C)[C@H](c2ccc([N+](=O)[O-])cc2)N2C(CC(=O)NC[C@H]3CCCO3)=CSC2=N1 ZINC000102746199 555038428 /nfs/dbraw/zinc/03/84/28/555038428.db2.gz JVSNNIMXFIFLPM-KNQAVFIVSA-N 0 0 500.577 3.807 50 5 KHBARN CC1=C(C(=O)OC(C)C)[C@@H](c2ccc([N+](=O)[O-])cc2)N2C(CC(=O)NC[C@H]3CCCO3)=CSC2=N1 ZINC000102746201 555038348 /nfs/dbraw/zinc/03/83/48/555038348.db2.gz JVSNNIMXFIFLPM-DENIHFKCSA-N 0 0 500.577 3.807 50 5 KHBARN CCOC(=O)C1=C(C)N=C2SC=C(CC(=O)NCCc3ccccn3)N2[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000102747575 555041418 /nfs/dbraw/zinc/04/14/18/555041418.db2.gz QKVCXMXCJRTHNF-HSZRJFAPSA-N 0 0 507.572 3.877 50 5 KHBARN CCOC(=O)C1=C(C)N=C2SC=C(CC(=O)NCCc3ccccn3)N2[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000102747578 555041372 /nfs/dbraw/zinc/04/13/72/555041372.db2.gz QKVCXMXCJRTHNF-QHCPKHFHSA-N 0 0 507.572 3.877 50 5 KHBARN CCOc1ccc(N2C(=O)[C@@H]3ON(c4cccc([N+](=O)[O-])c4)[C@@H](c4ccc(O)c(OC)c4)[C@H]3C2=O)cc1 ZINC000102753166 555045493 /nfs/dbraw/zinc/04/54/93/555045493.db2.gz PHDVXTXVVOLFOG-TZRRMPRUSA-N 0 0 505.483 3.759 50 5 KHBARN COc1cc(OC)c([C@@H]2[C@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)[C@@H]3ON2c2ccccc2)cc1OC ZINC000102753252 555045407 /nfs/dbraw/zinc/04/54/07/555045407.db2.gz AUPKVTVKRJZIBP-WXFUMESZSA-N 0 0 505.483 3.672 50 5 KHBARN COc1cc([C@@H]2[C@H]3C(=O)N(c4ccccc4OC)C(=O)[C@@H]3ON2c2ccccc2)c([N+](=O)[O-])cc1OC ZINC000102758666 555050703 /nfs/dbraw/zinc/05/07/03/555050703.db2.gz SFPMNOAHAFYWHT-WXFUMESZSA-N 0 0 505.483 3.672 50 5 KHBARN COc1ccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@@H](c4cc(OC)c(OC)cc4[N+](=O)[O-])[C@@H]3C2=O)cc1 ZINC000102758784 555050721 /nfs/dbraw/zinc/05/07/21/555050721.db2.gz CKHLVHHWCKKMNB-KMDXXIMOSA-N 0 0 505.483 3.672 50 5 KHBARN COc1ccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@@H](c4cc(OC)c(OC)cc4[N+](=O)[O-])[C@H]3C2=O)cc1 ZINC000102758785 555050667 /nfs/dbraw/zinc/05/06/67/555050667.db2.gz CKHLVHHWCKKMNB-TZRRMPRUSA-N 0 0 505.483 3.672 50 5 KHBARN COc1cc([C@@H]2[C@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)[C@@H]3ON2c2ccccc2)cc(OC)c1OC ZINC000102760266 555052216 /nfs/dbraw/zinc/05/22/16/555052216.db2.gz KKFMYAGUTRVVBW-CQOQZXRMSA-N 0 0 505.483 3.672 50 5 KHBARN COc1ccc([C@@H]2[C@@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)[C@@H]3ON2c2ccccc2)c(OC)c1OC ZINC000102762544 555053342 /nfs/dbraw/zinc/05/33/42/555053342.db2.gz AETUJMQRCWKNQR-YZUZCNPQSA-N 0 0 505.483 3.672 50 5 KHBARN COc1ccc([C@@H]2[C@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)[C@@H]3ON2c2ccccc2)c(OC)c1OC ZINC000102762552 555053456 /nfs/dbraw/zinc/05/34/56/555053456.db2.gz AETUJMQRCWKNQR-PQNGQFLHSA-N 0 0 505.483 3.672 50 5 KHBARN COc1cccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@H](c4cc(OC)c(OC)cc4[N+](=O)[O-])[C@@H]3C2=O)c1 ZINC000102762748 555053418 /nfs/dbraw/zinc/05/34/18/555053418.db2.gz IYPKSYLBKIZAPC-RBZQAINGSA-N 0 0 505.483 3.672 50 5 KHBARN COc1cccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@H](c4cc(OC)c(OC)cc4[N+](=O)[O-])[C@H]3C2=O)c1 ZINC000102762750 555053300 /nfs/dbraw/zinc/05/33/00/555053300.db2.gz IYPKSYLBKIZAPC-WXFUMESZSA-N 0 0 505.483 3.672 50 5 KHBARN COc1ccc([C@@H]2[C@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]3ON2c2cccc([N+](=O)[O-])c2)c(OC)c1OC ZINC000102768454 555056087 /nfs/dbraw/zinc/05/60/87/555056087.db2.gz XAXMTCRQCXFDSX-TZBSWOFLSA-N 0 0 519.510 3.667 50 5 KHBARN Cc1nn2c(SCC(=O)Nc3nnc(SCC(=O)Nc4cccc(Cl)c4)s3)nc3ccccc3c2nc1=O ZINC000102769021 555056739 /nfs/dbraw/zinc/05/67/39/555056739.db2.gz GEMAXDZWWNRFTK-UHFFFAOYSA-N 0 0 585.096 3.913 50 5 KHBARN COc1cc(CN2C(=O)NC(=O)[C@]3(Cc4cc([N+](=O)[O-])ccc4N(C)[C@@H]3c3ccccc3)C2=O)cc(OC)c1 ZINC000102772169 555060937 /nfs/dbraw/zinc/06/09/37/555060937.db2.gz SCVIZTPHTWABEO-UFHPHHKVSA-N 0 0 530.537 3.611 50 5 KHBARN COc1cc(CN2C(=O)NC(=O)[C@@]3(Cc4cc([N+](=O)[O-])ccc4N(C)[C@@H]3c3ccccc3)C2=O)cc(OC)c1 ZINC000102772170 555060913 /nfs/dbraw/zinc/06/09/13/555060913.db2.gz SCVIZTPHTWABEO-YWEHKCAJSA-N 0 0 530.537 3.611 50 5 KHBARN COc1ccc(S(=O)(=O)N2N=C(c3cccc(NS(C)(=O)=O)c3)C[C@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000102775981 555062737 /nfs/dbraw/zinc/06/27/37/555062737.db2.gz HSGAKHUOBWIXFZ-QHCPKHFHSA-N 0 0 530.584 3.515 50 5 KHBARN COc1ccc(S(=O)(=O)N2N=C(c3cccc(NS(C)(=O)=O)c3)C[C@@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000102775983 555062694 /nfs/dbraw/zinc/06/26/94/555062694.db2.gz HSGAKHUOBWIXFZ-HSZRJFAPSA-N 0 0 530.584 3.515 50 5 KHBARN CC(C)[C@H](NC(=O)c1ccc([N+](=O)[O-])cc1Cl)C(=O)NCCN1C(=O)S/C(=C/c2cccs2)C1=O ZINC000102777368 555063291 /nfs/dbraw/zinc/06/32/91/555063291.db2.gz KQGCCABJORYINU-RLGUWMIQSA-N 0 0 537.019 3.917 50 5 KHBARN CC(C)[C@H](NC(=O)c1ccc([N+](=O)[O-])cc1Cl)C(=O)NCCN1C(=O)S/C(=C\c2cccs2)C1=O ZINC000102777371 1066292659 /nfs/dbraw/zinc/29/26/59/1066292659.db2.gz KQGCCABJORYINU-PNDHZVEESA-N 0 0 537.019 3.917 50 5 KHBARN O=C(COC(=O)[C@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O)Nc1ccc([N+](=O)[O-])cc1Br ZINC000102778638 555064780 /nfs/dbraw/zinc/06/47/80/555064780.db2.gz DPTRTXAEIDJRJI-NRFANRHFSA-N 0 0 552.337 3.747 50 5 KHBARN CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4ccccc4[N+](=O)[O-])o3)c(=O)n2[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000102788785 555068514 /nfs/dbraw/zinc/06/85/14/555068514.db2.gz SCGVGNZBLCFBBM-MGSPXPDISA-N 0 0 560.544 3.875 50 5 KHBARN CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4ccccc4[N+](=O)[O-])o3)c(=O)n2[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000102788789 555068574 /nfs/dbraw/zinc/06/85/74/555068574.db2.gz SCGVGNZBLCFBBM-XPCGLTFESA-N 0 0 560.544 3.875 50 5 KHBARN C=C(/N=c1/c(C(=O)OCC)cc2c(nc3ccccn3c2=O)n1CCCOCC)c1ccc(OC)cc1 ZINC000102811292 555075075 /nfs/dbraw/zinc/07/50/75/555075075.db2.gz MCJYSQDRDVKKKN-WCTVFOPTSA-N 0 0 502.571 3.833 50 5 KHBARN CN(Cc1ccccc1N1CCOCC1)c1ccc(S(=O)(=O)N(C)Cc2ccccc2N2CCOCC2)cc1[N+](=O)[O-] ZINC000102814927 555075984 /nfs/dbraw/zinc/07/59/84/555075984.db2.gz XUJDCPOBGHYCCE-UHFFFAOYSA-N 0 0 595.722 3.725 50 5 KHBARN Cc1cccc(NC(=O)CN2CCN(C(=O)c3ccccc3C(=O)c3ccc(N(C)C)c([N+](=O)[O-])c3)CC2)c1C ZINC000102820700 555076851 /nfs/dbraw/zinc/07/68/51/555076851.db2.gz XKWIBRVRDMARAE-UHFFFAOYSA-N 0 0 543.624 3.905 50 5 KHBARN CN(C)c1ccc(C(=O)c2ccccc2C(=O)N2CCN(S(=O)(=O)c3cccc4c3N=S=N4)CC2)cc1[N+](=O)[O-] ZINC000102820745 555076885 /nfs/dbraw/zinc/07/68/85/555076885.db2.gz ATWBOWMBRQCCOA-UHFFFAOYSA-N 0 0 580.648 3.765 50 5 KHBARN CC[C@@H](C)NC(=O)c1nn(-c2ccc(C)cc2)c(Oc2ccc([N+](=O)[O-])cc2S(=O)(=O)N2CCOCC2)c1C ZINC000102835276 555080024 /nfs/dbraw/zinc/08/00/24/555080024.db2.gz UKWZMHBNBQYOBY-GOSISDBHSA-N 0 0 557.629 3.739 50 5 KHBARN CC[C@H](C)NC(=O)c1nn(-c2ccc(C)cc2)c(Oc2ccc([N+](=O)[O-])cc2S(=O)(=O)N2CCOCC2)c1C ZINC000102835278 555079905 /nfs/dbraw/zinc/07/99/05/555079905.db2.gz UKWZMHBNBQYOBY-SFHVURJKSA-N 0 0 557.629 3.739 50 5 KHBARN CC[C@@H](C)NS(=O)(=O)c1cc([N+](=O)[O-])ccc1Oc1c(C)c(C(=O)N2CCOCC2)nn1-c1ccc(C)cc1 ZINC000102835971 555080017 /nfs/dbraw/zinc/08/00/17/555080017.db2.gz CUOSAABPUWZSRK-GOSISDBHSA-N 0 0 557.629 3.739 50 5 KHBARN CC[C@H](C)NS(=O)(=O)c1cc([N+](=O)[O-])ccc1Oc1c(C)c(C(=O)N2CCOCC2)nn1-c1ccc(C)cc1 ZINC000102835973 555079939 /nfs/dbraw/zinc/07/99/39/555079939.db2.gz CUOSAABPUWZSRK-SFHVURJKSA-N 0 0 557.629 3.739 50 5 KHBARN Cc1ccc(-c2nnc(-c3ccc(C(=O)N4CCN(S(=O)(=O)c5ccccc5[N+](=O)[O-])CC4)cc3)o2)cc1 ZINC000102874473 555104499 /nfs/dbraw/zinc/10/44/99/555104499.db2.gz FPMBFLSULKOKRU-UHFFFAOYSA-N 0 0 533.566 3.767 50 5 KHBARN Cc1ccc(-c2nnc(-c3ccc(C(=O)N4CCN(S(=O)(=O)c5cccc([N+](=O)[O-])c5)CC4)cc3)o2)cc1 ZINC000102874487 555104587 /nfs/dbraw/zinc/10/45/87/555104587.db2.gz DPSLQMWDHVXHLR-UHFFFAOYSA-N 0 0 533.566 3.767 50 5 KHBARN Cc1ccc(-c2nnc(-c3ccc(C(=O)N4CCN(S(=O)(=O)c5ccc([N+](=O)[O-])cc5)CC4)cc3)o2)cc1 ZINC000102874491 555104494 /nfs/dbraw/zinc/10/44/94/555104494.db2.gz DLVYMEPKFMGJTC-UHFFFAOYSA-N 0 0 533.566 3.767 50 5 KHBARN O=C(COC(=O)c1ccc(NCc2ccccc2)c([N+](=O)[O-])c1)Nc1cc2[nH]c(=O)[nH]c2cc1Br ZINC000102907814 555141649 /nfs/dbraw/zinc/14/16/49/555141649.db2.gz POYGWQJHQNPYCL-UHFFFAOYSA-N 0 0 540.330 3.935 50 5 KHBARN O=[N+]([O-])c1ccc(N2CCN(c3nc4c(S(=O)(=O)c5ccccc5)nnn4c4ccc(Cl)cc43)CC2)cc1 ZINC000102922298 555147345 /nfs/dbraw/zinc/14/73/45/555147345.db2.gz ZIVZZBKHRXAGSQ-UHFFFAOYSA-N 0 0 550.000 3.999 50 5 KHBARN COc1cc([N+](=O)[O-])ccc1N1C(=O)[C@@H]2[C@H](C1=O)[C@H](c1ccc(Br)cc1)[NH2+][C@@]2(Cc1ccccc1)C(=O)[O-] ZINC000102924588 555148955 /nfs/dbraw/zinc/14/89/55/555148955.db2.gz RVEZGEZXPLTWRA-RNLGNXJRSA-N 0 0 580.391 3.882 50 5 KHBARN O=C(Cn1nnc(-c2ccccc2)n1)O[C@H](C(=O)Nc1ccc([N+](=O)[O-])cc1Br)c1ccccc1 ZINC000102926701 555151430 /nfs/dbraw/zinc/15/14/30/555151430.db2.gz NBTJFOIULYVVDU-NRFANRHFSA-N 0 0 537.330 3.934 50 5 KHBARN O=C(Cn1nnc(-c2ccccc2)n1)O[C@@H](C(=O)Nc1ccc([N+](=O)[O-])cc1Br)c1ccccc1 ZINC000102926704 555151551 /nfs/dbraw/zinc/15/15/51/555151551.db2.gz NBTJFOIULYVVDU-OAQYLSRUSA-N 0 0 537.330 3.934 50 5 KHBARN Cc1ccc(-c2cc(C(=O)NC(=S)NNc3ccc([N+](=O)[O-])cc3S(=O)(=O)N3CCOCC3)c3ccccc3n2)cc1 ZINC000102928540 555154186 /nfs/dbraw/zinc/15/41/86/555154186.db2.gz DDKJBSBTKNGUMO-UHFFFAOYSA-N 0 0 606.686 3.771 50 5 KHBARN CCOc1ccc(NC(=O)COC(=O)C[C@@H]2c3ccccc3CCN2S(=O)(=O)c2ccc(F)cc2)c([N+](=O)[O-])c1 ZINC000102929581 555155613 /nfs/dbraw/zinc/15/56/13/555155613.db2.gz PXADRWRJVUZLLE-XMMPIXPASA-N 0 0 571.583 3.993 50 5 KHBARN CCOc1ccc(NC(=O)COC(=O)C[C@H]2c3ccccc3CCN2S(=O)(=O)c2ccc(F)cc2)c([N+](=O)[O-])c1 ZINC000102929584 555155537 /nfs/dbraw/zinc/15/55/37/555155537.db2.gz PXADRWRJVUZLLE-DEOSSOPVSA-N 0 0 571.583 3.993 50 5 KHBARN CCOC(=O)c1c(Cc2ccc3c(c2)OCO3)c(C)sc1NC(=O)COC(=O)c1ccc(N)c([N+](=O)[O-])c1 ZINC000102934136 555161323 /nfs/dbraw/zinc/16/13/23/555161323.db2.gz UJHDQMSGJQNPBR-UHFFFAOYSA-N 0 0 541.538 3.839 50 5 KHBARN CCC1=C(C(=O)OC)[C@H](c2cccc([N+](=O)[O-])c2)N2C(CC(=O)NCCc3ccccn3)=CSC2=N1 ZINC000102937144 555165207 /nfs/dbraw/zinc/16/52/07/555165207.db2.gz GJSLMVPWLFWQJL-QHCPKHFHSA-N 0 0 507.572 3.877 50 5 KHBARN CCC1=C(C(=O)OC)[C@@H](c2cccc([N+](=O)[O-])c2)N2C(CC(=O)NCCc3ccccn3)=CSC2=N1 ZINC000102937147 555165222 /nfs/dbraw/zinc/16/52/22/555165222.db2.gz GJSLMVPWLFWQJL-HSZRJFAPSA-N 0 0 507.572 3.877 50 5 KHBARN O=C(/C=C\C(=O)OCC(=O)Nc1ccc([N+](=O)[O-])cc1C(F)(F)F)OCC(=O)Nc1ccc([N+](=O)[O-])cc1C(F)(F)F ZINC000102958275 1066320617 /nfs/dbraw/zinc/32/06/17/1066320617.db2.gz CKASNMXZFJRGAH-WAYWQWQTSA-N 0 0 608.360 3.760 50 5 KHBARN O=C(Nc1cc(S(=O)(=O)N2CCCCC2)ccc1OCC(F)(F)F)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 ZINC000102959150 555174632 /nfs/dbraw/zinc/17/46/32/555174632.db2.gz AHZGKHBCUROZRX-UHFFFAOYSA-N 0 0 532.453 3.871 50 5 KHBARN O=[N+]([O-])c1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1 ZINC000102986159 555190715 /nfs/dbraw/zinc/19/07/15/555190715.db2.gz OOVCKJSDUZYNOR-UHFFFAOYSA-N 0 0 558.607 3.806 50 5 KHBARN COc1ccc(N2C(=O)[C@@H]3ON([C@@H]4SC(=S)N(C)C4(C)C)[C@@H](c4ccc([N+](=O)[O-])cc4)[C@@H]3C2=O)cc1 ZINC000102987859 555191356 /nfs/dbraw/zinc/19/13/56/555191356.db2.gz FYFGMSMMCSNIJQ-PSHVLCQKSA-N 0 0 528.612 3.518 50 5 KHBARN COc1ccc(N2C(=O)[C@@H]3ON([C@@H]4SC(=S)N(C)C4(C)C)[C@@H](c4ccc([N+](=O)[O-])cc4)[C@H]3C2=O)cc1 ZINC000102987862 555191343 /nfs/dbraw/zinc/19/13/43/555191343.db2.gz FYFGMSMMCSNIJQ-VQQMMKBISA-N 0 0 528.612 3.518 50 5 KHBARN COc1ccc(N2C(=O)[C@@H]3ON([C@@H]4SC(=S)N(C)C4(C)C)[C@H](c4cccc([N+](=O)[O-])c4)[C@@H]3C2=O)cc1 ZINC000102987961 555191373 /nfs/dbraw/zinc/19/13/73/555191373.db2.gz LOZVVQPETWJOAU-JZJXAQOMSA-N 0 0 528.612 3.518 50 5 KHBARN CSCC[C@H](Nc1ccc(S(=O)(=O)N2CCOCC2)cc1[N+](=O)[O-])C(=O)OCc1ccc(Cl)cc1 ZINC000102994190 555194120 /nfs/dbraw/zinc/19/41/20/555194120.db2.gz DYUHSGWNKKFRAJ-FQEVSTJZSA-N 0 0 544.051 3.546 50 5 KHBARN CSCC[C@@H](Nc1ccc(S(=O)(=O)N2CCOCC2)cc1[N+](=O)[O-])C(=O)OCc1ccc(Cl)cc1 ZINC000102994192 555194191 /nfs/dbraw/zinc/19/41/91/555194191.db2.gz DYUHSGWNKKFRAJ-HXUWFJFHSA-N 0 0 544.051 3.546 50 5 KHBARN COc1ccc(C2=N/C(=C\c3ccc(OS(=O)(=O)c4cccc([N+](=O)[O-])c4)c(OC)c3)C(=O)O2)cc1[N+](=O)[O-] ZINC000103003855 555202308 /nfs/dbraw/zinc/20/23/08/555202308.db2.gz KIFCKTPEEIKAON-ZDLGFXPLSA-N 0 0 555.477 3.632 50 5 KHBARN CCN(CC)S(=O)(=O)c1ccc(NNC=C2c3ccccc3C(=O)N(Cc3ccccc3)C2=O)c([N+](=O)[O-])c1 ZINC000103004645 1066293610 /nfs/dbraw/zinc/29/36/10/1066293610.db2.gz OINFIVRQEHRNCR-QJOMJCCJSA-N 0 0 549.609 3.766 50 5 KHBARN CCN(CC)S(=O)(=O)c1ccc(NNC=C2c3ccccc3C(=O)N(Cc3ccccc3)C2=O)c([N+](=O)[O-])c1 ZINC000103004647 555202885 /nfs/dbraw/zinc/20/28/85/555202885.db2.gz OINFIVRQEHRNCR-HAVVHWLPSA-N 0 0 549.609 3.766 50 5 KHBARN O=C1c2ccccc2C(=CNNc2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])C(=O)N1c1cccc(C(F)(F)F)c1 ZINC000103004662 555202763 /nfs/dbraw/zinc/20/27/63/555202763.db2.gz VHDPWEGUMYXGJM-CJLVFECKSA-N 0 0 617.562 3.779 50 5 KHBARN O=C1c2ccccc2C(=CNNc2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])C(=O)N1c1cccc(C(F)(F)F)c1 ZINC000103004665 1066293739 /nfs/dbraw/zinc/29/37/39/1066293739.db2.gz VHDPWEGUMYXGJM-JWGURIENSA-N 0 0 617.562 3.779 50 5 KHBARN O=C1c2ccccc2C(=CNNc2ccc(S(=O)(=O)N3CCCC3)cc2[N+](=O)[O-])C(=O)N1Cc1ccccc1 ZINC000103005392 555203369 /nfs/dbraw/zinc/20/33/69/555203369.db2.gz QNZWXYVAVRHWOL-HAVVHWLPSA-N 0 0 547.593 3.520 50 5 KHBARN O=C1c2ccccc2C(=CNNc2ccc(S(=O)(=O)N3CCCC3)cc2[N+](=O)[O-])C(=O)N1Cc1ccccc1 ZINC000103005394 1066293769 /nfs/dbraw/zinc/29/37/69/1066293769.db2.gz QNZWXYVAVRHWOL-QJOMJCCJSA-N 0 0 547.593 3.520 50 5 KHBARN Cc1ccc(N2C(=O)c3ccccc3C(=CNNc3ccc(S(=O)(=O)N4CCCC4)cc3[N+](=O)[O-])C2=O)cc1 ZINC000103005400 555203472 /nfs/dbraw/zinc/20/34/72/555203472.db2.gz WGAQHUVCGRHCHB-QJOMJCCJSA-N 0 0 547.593 3.832 50 5 KHBARN Cc1ccccc1-n1c(=O)c2ccccc2nc1Sc1ccc(S(=O)(=O)N2CCOCC2)cc1[N+](=O)[O-] ZINC000103005480 555203686 /nfs/dbraw/zinc/20/36/86/555203686.db2.gz MEOJYLNJIIIRGB-UHFFFAOYSA-N 0 0 538.607 3.774 50 5 KHBARN O=c1c2ccccc2nc(Sc2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])n1-c1ccc(F)cc1 ZINC000103005486 555203706 /nfs/dbraw/zinc/20/37/06/555203706.db2.gz RHWGKYYNUWVELA-UHFFFAOYSA-N 0 0 542.570 3.605 50 5 KHBARN COc1ccc(CCN(C)c2ccc(S(=O)(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)cc2[N+](=O)[O-])cc1OC ZINC000103005498 555203653 /nfs/dbraw/zinc/20/36/53/555203653.db2.gz VKKIAMAIDJNDRL-UHFFFAOYSA-N 0 0 581.651 3.890 50 5 KHBARN COc1ccc(NS(=O)(=O)c2ccc(Oc3ccc(S(=O)(=O)N4CCCC4)cc3[N+](=O)[O-])cc2)cc1 ZINC000103005510 555203708 /nfs/dbraw/zinc/20/37/08/555203708.db2.gz KWYHNKGMAUJPOL-UHFFFAOYSA-N 0 0 533.584 3.981 50 5 KHBARN O=[N+]([O-])c1cc(S(=O)(=O)Nc2ccccc2)ccc1N1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1 ZINC000103006583 555204053 /nfs/dbraw/zinc/20/40/53/555204053.db2.gz SGEPPYWNDFYFNH-QGOAFFKASA-N 0 0 528.612 3.518 50 5 KHBARN Cc1c(NS(=O)(=O)c2ccc(Sc3nnnn3-c3ccc(C)cc3)c([N+](=O)[O-])c2)c(=O)n(-c2ccccc2)n1C ZINC000103006682 555204074 /nfs/dbraw/zinc/20/40/74/555204074.db2.gz OUBFPSFSKKWCRQ-UHFFFAOYSA-N 0 0 578.636 3.629 50 5 KHBARN O=C(NC(c1ccccc1)c1ccccc1)C1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])CC1 ZINC000103007157 555204660 /nfs/dbraw/zinc/20/46/60/555204660.db2.gz PFODAWQMUNWPSG-UHFFFAOYSA-N 0 0 564.664 3.738 50 5 KHBARN CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)C1CCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2Cl)CC1 ZINC000103008316 555205009 /nfs/dbraw/zinc/20/50/09/555205009.db2.gz OEHQOJCAWSBWIE-UHFFFAOYSA-N 0 0 597.090 3.922 50 5 KHBARN CC(C)c1ccc(CN(C)C(=O)C2CCN(c3ccc(S(=O)(=O)N4CCOCC4)cc3[N+](=O)[O-])CC2)cc1 ZINC000103010339 555205831 /nfs/dbraw/zinc/20/58/31/555205831.db2.gz NCKKKWXATIVQRM-UHFFFAOYSA-N 0 0 544.674 3.614 50 5 KHBARN CN1CCN(c2ccc(S(=O)(=O)N3CCCCC3)cc2NC(=O)/C=C\c2ccc(Cl)c([N+](=O)[O-])c2)CC1 ZINC000103014096 1066292973 /nfs/dbraw/zinc/29/29/73/1066292973.db2.gz OQGJWRPIBZSEET-POHAHGRESA-N 0 0 548.065 3.827 50 5 KHBARN O=C(Nc1ccc(S(=O)(=O)N2CCCC2)cc1)c1cc([N+](=O)[O-])ccc1Sc1nnnn1-c1ccccc1 ZINC000103015652 555208944 /nfs/dbraw/zinc/20/89/44/555208944.db2.gz KQVBCBKCOHHGEH-UHFFFAOYSA-N 0 0 551.610 3.759 50 5 KHBARN O=C(Nc1ncc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)s1)c1ccc2c(c1)nc1n(c2=O)CCCCC1 ZINC000103015864 555209131 /nfs/dbraw/zinc/20/91/31/555209131.db2.gz BOXSGMYGNFZDPL-UHFFFAOYSA-N 0 0 525.568 3.573 50 5 KHBARN CCOC(=O)c1sc(-c2cccc([N+](=O)[O-])c2)cc1NC(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1 ZINC000103017393 555210011 /nfs/dbraw/zinc/21/00/11/555210011.db2.gz AVSNZNHVPDVMII-UHFFFAOYSA-N 0 0 545.595 3.773 50 5 KHBARN COc1ccc(-c2nn(-c3ccccc3)cc2C(=O)N2CCN(S(=O)(=O)c3cccc([N+](=O)[O-])c3)CC2)cc1 ZINC000103020999 555212064 /nfs/dbraw/zinc/21/20/64/555212064.db2.gz CERGGMREZXJQPL-UHFFFAOYSA-N 0 0 547.593 3.603 50 5 KHBARN COc1ccc(-c2nn(-c3ccccc3)cc2C(=O)N2CCN(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)CC2)cc1 ZINC000103021016 555212313 /nfs/dbraw/zinc/21/23/13/555212313.db2.gz QYLJTFQQFLAILF-UHFFFAOYSA-N 0 0 547.593 3.603 50 5 KHBARN CCCS(=O)(=O)N(CCOC)CC(=O)N(Cc1cccc(Cl)c1)C1CCN(C(=O)Nc2ccc([N+](=O)[O-])cc2)CC1 ZINC000103022871 555213790 /nfs/dbraw/zinc/21/37/90/555213790.db2.gz FFOABLBIZBNNIH-UHFFFAOYSA-N 0 0 610.133 3.962 50 5 KHBARN O=C(Nc1cc(C(F)(F)F)ccc1-n1cncn1)C1CCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2Cl)CC1 ZINC000103027783 555217331 /nfs/dbraw/zinc/21/73/31/555217331.db2.gz WRGMKKFWZMFHJB-UHFFFAOYSA-N 0 0 558.926 3.887 50 5 KHBARN CSc1ccc(C(=O)c2ccccc2C(=O)N2CCN(S(=O)(=O)c3ccc(C(C)=O)cc3)CC2)cc1[N+](=O)[O-] ZINC000103032408 555220132 /nfs/dbraw/zinc/22/01/32/555220132.db2.gz PWAOVTICRDSEJF-UHFFFAOYSA-N 0 0 567.645 3.897 50 5 KHBARN CCN(c1ccccc1)S(=O)(=O)c1ccc(OC)c(NC(=O)c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)c1 ZINC000103033454 555221203 /nfs/dbraw/zinc/22/12/03/555221203.db2.gz LTEKWNRWDMXRRR-UHFFFAOYSA-N 0 0 540.598 3.908 50 5 KHBARN O=C(Nc1nc(-c2ccc(F)cc2)cs1)C1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])CC1 ZINC000103033745 555221341 /nfs/dbraw/zinc/22/13/41/555221341.db2.gz WMXPSHWITZSWMU-UHFFFAOYSA-N 0 0 575.644 3.733 50 5 KHBARN Cc1c(NC(=O)c2cccc(NC(=O)c3ccc(N4CCOCC4)c([N+](=O)[O-])c3)c2)c(=O)n(-c2ccccc2)n1C ZINC000103037058 555223327 /nfs/dbraw/zinc/22/33/27/555223327.db2.gz KQQKLEDUPZVVMK-UHFFFAOYSA-N 0 0 556.579 3.734 50 5 KHBARN COCCN(CC(=O)N(Cc1sccc1C)Cc1ccc(F)cc1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1 ZINC000103039576 555224350 /nfs/dbraw/zinc/22/43/50/555224350.db2.gz DLDQMNVNSMWMHF-UHFFFAOYSA-N 0 0 535.619 3.970 50 5 KHBARN Cc1ccc(CN(Cc2ccc(F)cc2)C(=O)CN(CCN2CCOCC2)S(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)o1 ZINC000103040700 555225053 /nfs/dbraw/zinc/22/50/53/555225053.db2.gz DRWVMZXPMABIQW-UHFFFAOYSA-N 0 0 609.076 3.841 50 5 KHBARN O=C(CN(CCCN1CCOCC1)S(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1)N(Cc1ccco1)Cc1ccccc1 ZINC000103040703 555225072 /nfs/dbraw/zinc/22/50/72/555225072.db2.gz LLUQTNQDQZZZBB-UHFFFAOYSA-N 0 0 591.086 3.783 50 5 KHBARN CCCCOc1ccc(C(=O)N2CCN(c3ccc(S(=O)(=O)N(CC)CC)cc3[N+](=O)[O-])CC2)cc1OC ZINC000103041214 555225282 /nfs/dbraw/zinc/22/52/82/555225282.db2.gz GARISFHCRAJSRN-UHFFFAOYSA-N 0 0 548.662 3.775 50 5 KHBARN O=C(NCCN1C(=O)S/C(=C/c2cccs2)C1=O)[C@H]1Cc2ccccc2CN1S(=O)(=O)c1ccccc1[N+](=O)[O-] ZINC000103042298 1066534767 /nfs/dbraw/zinc/53/47/67/1066534767.db2.gz OGIHWINKVPQSSY-ODAUKNCYSA-N 0 0 598.684 3.625 50 5 KHBARN O=C(NCCN1C(=O)S/C(=C\c2cccs2)C1=O)[C@H]1Cc2ccccc2CN1S(=O)(=O)c1ccccc1[N+](=O)[O-] ZINC000103042301 555225997 /nfs/dbraw/zinc/22/59/97/555225997.db2.gz OGIHWINKVPQSSY-JHRFGPFWSA-N 0 0 598.684 3.625 50 5 KHBARN O=C(NCCN1C(=O)S/C(=C/c2cccs2)C1=O)[C@@H]1Cc2ccccc2CN1S(=O)(=O)c1ccccc1[N+](=O)[O-] ZINC000103042305 1066535188 /nfs/dbraw/zinc/53/51/88/1066535188.db2.gz OGIHWINKVPQSSY-FNNTWHHHSA-N 0 0 598.684 3.625 50 5 KHBARN Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCN(C(=O)CCC(=O)Nc2ccccc2Cc2ccccc2)CC1 ZINC000103046793 555228590 /nfs/dbraw/zinc/22/85/90/555228590.db2.gz MWIXRMUIKPDYMN-UHFFFAOYSA-N 0 0 550.637 3.746 50 5 KHBARN Cc1c(C(=O)NCc2cccnc2)nn(-c2ccc(C)cc2)c1Oc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCOCC1 ZINC000103047979 555229528 /nfs/dbraw/zinc/22/95/28/555229528.db2.gz SDGKYNXZXPZNJI-UHFFFAOYSA-N 0 0 592.634 3.536 50 5 KHBARN CCCN(C)C(=O)c1nn(-c2ccc(C)cc2)c(Oc2ccc([N+](=O)[O-])cc2S(=O)(=O)N2CCOCC2)c1C ZINC000103047985 555229475 /nfs/dbraw/zinc/22/94/75/555229475.db2.gz QJHVEBIQVOKXHP-UHFFFAOYSA-N 0 0 557.629 3.693 50 5 KHBARN COc1ccc(NC(=O)CN2CN(c3ccccc3)C3(CCN(C(=O)c4ccc(C)c([N+](=O)[O-])c4)CC3)C2=O)cc1 ZINC000103048016 555229471 /nfs/dbraw/zinc/22/94/71/555229471.db2.gz HCSGDHIIYXAMFZ-UHFFFAOYSA-N 0 0 557.607 3.832 50 5 KHBARN CC[C@@H](C)NS(=O)(=O)c1cc([N+](=O)[O-])ccc1Oc1c(C)c(C(=O)NCCOC)nn1-c1cc(C)ccc1C ZINC000103048365 555229839 /nfs/dbraw/zinc/22/98/39/555229839.db2.gz HOLYVBPQNBCWMC-GOSISDBHSA-N 0 0 559.645 3.951 50 5 KHBARN CC[C@H](C)NS(=O)(=O)c1cc([N+](=O)[O-])ccc1Oc1c(C)c(C(=O)NCCOC)nn1-c1cc(C)ccc1C ZINC000103048367 555229815 /nfs/dbraw/zinc/22/98/15/555229815.db2.gz HOLYVBPQNBCWMC-SFHVURJKSA-N 0 0 559.645 3.951 50 5 KHBARN Cc1c(C(=O)N2CCOCC2)nn(-c2cccc(Cl)c2)c1Oc1ccc([N+](=O)[O-])cc1S(=O)(=O)NCC(C)C ZINC000103048393 555229782 /nfs/dbraw/zinc/22/97/82/555229782.db2.gz UCOCWTRMELQMQL-UHFFFAOYSA-N 0 0 578.047 3.941 50 5 KHBARN Cc1c(C(=O)NCc2cccnc2)nn(-c2cc(C)ccc2C)c1Oc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCOCC1 ZINC000103048428 555229909 /nfs/dbraw/zinc/22/99/09/555229909.db2.gz VLJILBYEMRYPSR-UHFFFAOYSA-N 0 0 606.661 3.844 50 5 KHBARN O=C(CN(C[C@@H]1CCCO1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1)N(Cc1ccco1)Cc1ccc(F)cc1 ZINC000103055299 555236787 /nfs/dbraw/zinc/23/67/87/555236787.db2.gz ZUYDCXZORWMKGX-QHCPKHFHSA-N 0 0 531.562 3.726 50 5 KHBARN O=C(CN(C[C@H]1CCCO1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1)N(Cc1ccco1)Cc1ccc(F)cc1 ZINC000103055303 555236794 /nfs/dbraw/zinc/23/67/94/555236794.db2.gz ZUYDCXZORWMKGX-HSZRJFAPSA-N 0 0 531.562 3.726 50 5 KHBARN COCCNC(=O)c1nn(-c2cccc(C)c2C)c(Oc2ccc([N+](=O)[O-])cc2S(=O)(=O)N2CCCC2)c1C ZINC000103056118 555237456 /nfs/dbraw/zinc/23/74/56/555237456.db2.gz QORQUAXJUSXVIK-UHFFFAOYSA-N 0 0 557.629 3.659 50 5 KHBARN COc1cc([N+](=O)[O-])ccc1NC(=O)COC(=O)c1ccccc1C(=O)N1CCN(c2ccc(F)cc2)CC1 ZINC000103057876 555238801 /nfs/dbraw/zinc/23/88/01/555238801.db2.gz IHDRMBUICOPMQT-UHFFFAOYSA-N 0 0 536.516 3.500 50 5 KHBARN COc1ccc([C@H]2c3ccsc3CCN2CC(=O)N2CCN(C(=O)c3cccc([N+](=O)[O-])c3)[C@H](C)C2)cc1 ZINC000103059338 555239629 /nfs/dbraw/zinc/23/96/29/555239629.db2.gz LHMWASDDDKHYSN-WINIVTDRSA-N 0 0 534.638 3.986 50 5 KHBARN COc1ccc([C@H]2c3ccsc3CCN2CC(=O)N2CCN(C(=O)c3cccc([N+](=O)[O-])c3)[C@@H](C)C2)cc1 ZINC000103059341 555239651 /nfs/dbraw/zinc/23/96/51/555239651.db2.gz LHMWASDDDKHYSN-PPHZAIPVSA-N 0 0 534.638 3.986 50 5 KHBARN CCS(=O)(=O)c1ccc2oc(-c3cc([N+](=O)[O-])ccc3OS(=O)(=O)c3ccsc3C(=O)OC)nc2c1 ZINC000103059714 555240060 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/nfs/dbraw/zinc/24/05/38/555240538.db2.gz KLIRFDWNZCGERA-HXUWFJFHSA-N 0 0 533.990 3.719 50 5 KHBARN Cn1nnnc1Sc1ccc([N+](=O)[O-])cc1C(=O)OCC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1 ZINC000103061429 555242634 /nfs/dbraw/zinc/24/26/34/555242634.db2.gz YDNLXJKVVRVTLW-UHFFFAOYSA-N 0 0 516.845 3.737 50 5 KHBARN Cn1nnnc1Sc1ccc([N+](=O)[O-])cc1C(=O)OCC(=O)Nc1cc(C(F)(F)F)ccc1Cl ZINC000103061432 555242604 /nfs/dbraw/zinc/24/26/04/555242604.db2.gz QZWKOROALFLAAQ-UHFFFAOYSA-N 0 0 516.845 3.737 50 5 KHBARN COc1ccc(-n2nc(C(=O)NCc3ccco3)c(C)c2Oc2ccc([N+](=O)[O-])cc2S(=O)(=O)NC2CC2)cc1 ZINC000103064520 555245244 /nfs/dbraw/zinc/24/52/44/555245244.db2.gz JSIJKAQHDGLYQK-UHFFFAOYSA-N 0 0 567.580 3.854 50 5 KHBARN CCCNC(=O)c1nn(-c2ccc(OC)cc2)c(Oc2ccc([N+](=O)[O-])cc2S(=O)(=O)NC(C)C)c1C ZINC000103064540 555245195 /nfs/dbraw/zinc/24/51/95/555245195.db2.gz BYBUDRNCWVDHME-UHFFFAOYSA-N 0 0 531.591 3.716 50 5 KHBARN COc1ccc(-n2nc(C(=O)N3CCCC3)c(C)c2Oc2ccc([N+](=O)[O-])cc2S(=O)(=O)NC2CC2)cc1 ZINC000103064543 555245239 /nfs/dbraw/zinc/24/52/39/555245239.db2.gz NSKIPIXILCXJDS-UHFFFAOYSA-N 0 0 541.586 3.567 50 5 KHBARN Cc1cc(C(=O)COC(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)c(C)n1C[C@@H]1COc2ccccc2O1 ZINC000103064895 555245366 /nfs/dbraw/zinc/24/53/66/555245366.db2.gz KNLGXWDKYOQLKA-OAQYLSRUSA-N 0 0 535.553 3.729 50 5 KHBARN Cc1cc(C(=O)COC(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)c(C)n1C[C@H]1COc2ccccc2O1 ZINC000103064897 555245430 /nfs/dbraw/zinc/24/54/30/555245430.db2.gz KNLGXWDKYOQLKA-NRFANRHFSA-N 0 0 535.553 3.729 50 5 KHBARN COc1ccc(CCNC(=O)CN2CN(c3ccccc3)C3(CCN(C(=O)c4ccc(C)c([N+](=O)[O-])c4)CC3)C2=O)cc1OC ZINC000103065203 555245686 /nfs/dbraw/zinc/24/56/86/555245686.db2.gz PRMBTUVHJLXGEP-UHFFFAOYSA-N 0 0 615.687 3.560 50 5 KHBARN Cc1c(C(=O)NCc2cccnc2)nn(C(C)C)c1Oc1ccc([N+](=O)[O-])cc1S(=O)(=O)NC(C)(C)C ZINC000103065878 555246233 /nfs/dbraw/zinc/24/62/33/555246233.db2.gz SMNURTLOSBRQSV-UHFFFAOYSA-N 0 0 530.607 3.875 50 5 KHBARN Cc1c(C(=O)NCc2cccnc2)nn(-c2ccccc2)c1Oc1ccc([N+](=O)[O-])cc1S(=O)(=O)NC(C)C ZINC000103066471 555246660 /nfs/dbraw/zinc/24/66/60/555246660.db2.gz ULPWXHVNBHASRP-UHFFFAOYSA-N 0 0 550.597 3.893 50 5 KHBARN O=C(COC(=O)CCNS(=O)(=O)c1c(Cl)cccc1Cl)Nc1ccc([N+](=O)[O-])cc1Br ZINC000103067778 555248053 /nfs/dbraw/zinc/24/80/53/555248053.db2.gz QJNWTFSRUCIDNQ-UHFFFAOYSA-N 0 0 555.190 3.514 50 5 KHBARN COc1cc(NC(=O)COC(=O)C2CCN(S(=O)(=O)c3cccc(Cl)c3Cl)CC2)c(C)cc1[N+](=O)[O-] ZINC000103070751 555251302 /nfs/dbraw/zinc/25/13/02/555251302.db2.gz CGCNHOIHEDAKAG-UHFFFAOYSA-N 0 0 560.412 3.801 50 5 KHBARN COc1cc(NC(=O)COC(=O)C2CCN(S(=O)(=O)c3ccccc3C(F)(F)F)CC2)c(C)cc1[N+](=O)[O-] ZINC000103071381 555251830 /nfs/dbraw/zinc/25/18/30/555251830.db2.gz KDERPGFHPZEUOU-UHFFFAOYSA-N 0 0 559.519 3.513 50 5 KHBARN COc1ccc([N+](=O)[O-])cc1NC(=O)CSc1nnc(SCC(=O)Nc2cc([N+](=O)[O-])ccc2OC)s1 ZINC000103073523 555253190 /nfs/dbraw/zinc/25/31/90/555253190.db2.gz OISRCSRUHPGLEZ-UHFFFAOYSA-N 0 0 566.599 3.833 50 5 KHBARN O=C(COC(=O)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O)Nc1ccc([N+](=O)[O-])cc1C(F)(F)F ZINC000103073624 555253194 /nfs/dbraw/zinc/25/31/94/555253194.db2.gz MBVMZKCVUCTOHQ-UHFFFAOYSA-N 0 0 534.424 3.786 50 5 KHBARN C[C@H](OC(=O)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1)C(=O)Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1 ZINC000103076067 555255343 /nfs/dbraw/zinc/25/53/43/555255343.db2.gz FXFZIZOEGQLWJG-AWEZNQCLSA-N 0 0 527.515 3.647 50 5 KHBARN C[C@@H](OC(=O)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1)C(=O)Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1 ZINC000103076069 555255339 /nfs/dbraw/zinc/25/53/39/555255339.db2.gz FXFZIZOEGQLWJG-CQSZACIVSA-N 0 0 527.515 3.647 50 5 KHBARN O=C(CSc1nnnn1-c1ccccc1)Nc1c(Br)cc([N+](=O)[O-])cc1Br ZINC000103076902 555255884 /nfs/dbraw/zinc/25/58/84/555255884.db2.gz CJDHVVNMPMWBPF-UHFFFAOYSA-N 0 0 514.159 3.826 50 5 KHBARN O=C(COC(=O)c1cccc(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)c1)Nc1cc([N+](=O)[O-])ccc1Cl ZINC000103079956 555258592 /nfs/dbraw/zinc/25/85/92/555258592.db2.gz QJGZCSJLDJEALW-UHFFFAOYSA-N 0 0 576.990 3.694 50 5 KHBARN COc1ccc([N+](=O)[O-])cc1NC(=O)COC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)c1 ZINC000103080041 555258582 /nfs/dbraw/zinc/25/85/82/555258582.db2.gz ULDRTGCIWMVTCJ-UHFFFAOYSA-N 0 0 607.016 3.702 50 5 KHBARN O=C(CN(CCN1CCOCC1)C(=O)c1cccs1)N1N=C(c2cccs2)C[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000103081472 555260108 /nfs/dbraw/zinc/26/01/08/555260108.db2.gz IRWSNYSAPGMTHF-QFIPXVFZSA-N 0 0 553.666 3.870 50 5 KHBARN O=C(CN(CCN1CCOCC1)C(=O)c1cccs1)N1N=C(c2cccs2)C[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000103081475 555260137 /nfs/dbraw/zinc/26/01/37/555260137.db2.gz IRWSNYSAPGMTHF-JOCHJYFZSA-N 0 0 553.666 3.870 50 5 KHBARN CC(C)(C)CC(=O)N(CCN1CCOCC1)CC(=O)N1N=C(c2cccs2)C[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000103081561 555260136 /nfs/dbraw/zinc/26/01/36/555260136.db2.gz UKBWNEHXBGGWKZ-QHCPKHFHSA-N 0 0 541.674 3.931 50 5 KHBARN CC(C)(C)CC(=O)N(CCN1CCOCC1)CC(=O)N1N=C(c2cccs2)C[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000103081564 555260114 /nfs/dbraw/zinc/26/01/14/555260114.db2.gz UKBWNEHXBGGWKZ-HSZRJFAPSA-N 0 0 541.674 3.931 50 5 KHBARN O=C(CN(CCN1CCOCC1)C(=O)c1ccccc1F)N1N=C(c2cccs2)C[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000103081593 555260448 /nfs/dbraw/zinc/26/04/48/555260448.db2.gz IWEMGCUIULCXNA-VWLOTQADSA-N 0 0 565.627 3.948 50 5 KHBARN O=C(CN(CCN1CCOCC1)C(=O)c1ccccc1F)N1N=C(c2cccs2)C[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000103081598 555260452 /nfs/dbraw/zinc/26/04/52/555260452.db2.gz IWEMGCUIULCXNA-RUZDIDTESA-N 0 0 565.627 3.948 50 5 KHBARN O=C(CN(CCN1CCOCC1)C(=O)c1cccc(F)c1)N1N=C(c2cccs2)C[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000103081628 555260439 /nfs/dbraw/zinc/26/04/39/555260439.db2.gz XESNUXJUZMIQEK-VWLOTQADSA-N 0 0 565.627 3.948 50 5 KHBARN O=C(CN(CCN1CCOCC1)C(=O)c1cccc(F)c1)N1N=C(c2cccs2)C[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000103081632 555260382 /nfs/dbraw/zinc/26/03/82/555260382.db2.gz XESNUXJUZMIQEK-RUZDIDTESA-N 0 0 565.627 3.948 50 5 KHBARN COc1ccc(S(=O)(=O)N2CCC(Cc3ccccc3)CC2)cc1N1CCN(C(=O)c2ccc([N+](=O)[O-])o2)CC1 ZINC000103082185 555261298 /nfs/dbraw/zinc/26/12/98/555261298.db2.gz 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/nfs/dbraw/zinc/26/27/93/555262793.db2.gz XTGBIAFTEVBPMQ-UHFFFAOYSA-N 0 0 545.957 3.804 50 5 KHBARN COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1C(=O)OCC(=O)Nc1cc([N+](=O)[O-])ccc1Cl ZINC000103084083 555262835 /nfs/dbraw/zinc/26/28/35/555262835.db2.gz PWXCEQGGEVESOP-UHFFFAOYSA-N 0 0 545.957 3.804 50 5 KHBARN COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1C(=O)OCC(=O)Nc1ccc([N+](=O)[O-])cc1Cl ZINC000103084172 555263109 /nfs/dbraw/zinc/26/31/09/555263109.db2.gz KZWDMRKESMNCSO-UHFFFAOYSA-N 0 0 545.957 3.804 50 5 KHBARN Cc1cc(NC(=O)COC(=O)c2cccc(S(=O)(=O)N3CCN(c4ccccc4)CC3)c2)c([N+](=O)[O-])cc1C ZINC000103085914 555264442 /nfs/dbraw/zinc/26/44/42/555264442.db2.gz XMKILJDUZJTWFT-UHFFFAOYSA-N 0 0 552.609 3.518 50 5 KHBARN CCOC(=O)c1c2c(sc1NC(=O)COC(=O)c1ccc(Sc3nncn3C)c([N+](=O)[O-])c1)CCCC2 ZINC000103086479 555265207 /nfs/dbraw/zinc/26/52/07/555265207.db2.gz VVZOSTQBIBHGCI-UHFFFAOYSA-N 0 0 545.599 3.787 50 5 KHBARN Cc1c(C(=O)NCc2cccnc2)nn(-c2ccccc2)c1Oc1ccc([N+](=O)[O-])cc1S(=O)(=O)NC1CC1 ZINC000103089052 555268098 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ZINC000103092405 555271390 /nfs/dbraw/zinc/27/13/90/555271390.db2.gz LPBXJPTUICSZRN-UHFFFAOYSA-N 0 0 539.566 3.849 50 5 KHBARN COc1ccc([C@H]2c3ccsc3CCN2CC(=O)N2CCN(C(=O)c3ccc([N+](=O)[O-])cc3)[C@H](C)C2)cc1 ZINC000103097833 555274832 /nfs/dbraw/zinc/27/48/32/555274832.db2.gz BHFRRHCKJOHMIM-WINIVTDRSA-N 0 0 534.638 3.986 50 5 KHBARN COc1ccc([C@H]2c3ccsc3CCN2CC(=O)N2CCN(C(=O)c3ccc([N+](=O)[O-])cc3)[C@@H](C)C2)cc1 ZINC000103097836 555274844 /nfs/dbraw/zinc/27/48/44/555274844.db2.gz BHFRRHCKJOHMIM-PPHZAIPVSA-N 0 0 534.638 3.986 50 5 KHBARN O=C(COC(=O)c1ccc(F)c(S(=O)(=O)N2CCCCC2)c1)Nc1ccc([N+](=O)[O-])cc1C(F)(F)F ZINC000103099352 555276840 /nfs/dbraw/zinc/27/68/40/555276840.db2.gz FGFFRJLDFJYDCI-UHFFFAOYSA-N 0 0 533.456 3.723 50 5 KHBARN Cc1c(C(=O)N2CCOCC2)nn(-c2cc(C)ccc2C)c1Oc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCCC1 ZINC000103099648 555277236 /nfs/dbraw/zinc/27/72/36/555277236.db2.gz OGPXARWEYROSSL-UHFFFAOYSA-N 0 0 569.640 3.755 50 5 KHBARN COCCNC(=O)c1nn(-c2cc(C)ccc2C)c(Oc2ccc([N+](=O)[O-])cc2S(=O)(=O)N2CCCC2)c1C ZINC000103099667 555277520 /nfs/dbraw/zinc/27/75/20/555277520.db2.gz DPJMXRSMUBJXOZ-UHFFFAOYSA-N 0 0 557.629 3.659 50 5 KHBARN COc1ccc(C(=O)OCC(=O)Nc2cc(S(=O)(=O)N3CCCCCC3)ccc2Cl)cc1[N+](=O)[O-] ZINC000103100800 555278207 /nfs/dbraw/zinc/27/82/07/555278207.db2.gz VDEGSJIMBFKOND-UHFFFAOYSA-N 0 0 525.967 3.617 50 5 KHBARN COc1cc(NC(=O)COC(=O)c2cccc(S(=O)(=O)N3c4ccccc4C[C@@H]3C)c2)c(C)cc1[N+](=O)[O-] ZINC000103102144 555279510 /nfs/dbraw/zinc/27/95/10/555279510.db2.gz VQFPCOAABZXADR-KRWDZBQOSA-N 0 0 539.566 3.847 50 5 KHBARN COc1cc(NC(=O)COC(=O)c2cccc(S(=O)(=O)N3c4ccccc4C[C@H]3C)c2)c(C)cc1[N+](=O)[O-] ZINC000103102147 555279507 /nfs/dbraw/zinc/27/95/07/555279507.db2.gz VQFPCOAABZXADR-QGZVFWFLSA-N 0 0 539.566 3.847 50 5 KHBARN O=C(COC(=O)c1cc(S(=O)(=O)N2CCOCC2)c(Cl)cc1Cl)Nc1ccc([N+](=O)[O-])cc1C(F)(F)F ZINC000103102370 555279837 /nfs/dbraw/zinc/27/98/37/555279837.db2.gz DBJHPFZTNKUOOD-UHFFFAOYSA-N 0 0 586.328 3.737 50 5 KHBARN C[C@H](OC(=O)c1ccc(S(=O)(=O)NCc2ccco2)cc1)C(=O)Nc1ccc([N+](=O)[O-])cc1C(F)(F)F ZINC000103102776 555280306 /nfs/dbraw/zinc/28/03/06/555280306.db2.gz UHZJXGGQJMPIEX-ZDUSSCGKSA-N 0 0 541.460 3.869 50 5 KHBARN C[C@@H](OC(=O)c1ccc(S(=O)(=O)NCc2ccco2)cc1)C(=O)Nc1ccc([N+](=O)[O-])cc1C(F)(F)F ZINC000103102779 555280329 /nfs/dbraw/zinc/28/03/29/555280329.db2.gz UHZJXGGQJMPIEX-CYBMUJFWSA-N 0 0 541.460 3.869 50 5 KHBARN O=C(COC(=O)c1cccc(S(=O)(=O)N2CCCCCC2)c1)Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-] ZINC000103105029 555282218 /nfs/dbraw/zinc/28/22/18/555282218.db2.gz DDIIOYOVTOIIQQ-UHFFFAOYSA-N 0 0 529.493 3.974 50 5 KHBARN COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)COC(=O)c1c2ccccc2cc2ccccc21 ZINC000103106977 555283388 /nfs/dbraw/zinc/28/33/88/555283388.db2.gz VLKKZFZLNJEQCV-UHFFFAOYSA-N 0 0 534.590 3.818 50 5 KHBARN CCCNS(=O)(=O)c1cc([N+](=O)[O-])ccc1Oc1c(C)c(C(=O)NCC(C)C)nn1-c1ccc(OC)cc1 ZINC000103107038 555283341 /nfs/dbraw/zinc/28/33/41/555283341.db2.gz NMGVIDYSJVZGRS-UHFFFAOYSA-N 0 0 545.618 3.964 50 5 KHBARN CCCNS(=O)(=O)c1cc([N+](=O)[O-])ccc1Oc1c(C)c(C(=O)NC[C@@H]2CCCO2)nn1-c1cccc(F)c1 ZINC000103107041 555283378 /nfs/dbraw/zinc/28/33/78/555283378.db2.gz CWEQKZXITUJVRL-FQEVSTJZSA-N 0 0 561.592 3.617 50 5 KHBARN CCCNS(=O)(=O)c1cc([N+](=O)[O-])ccc1Oc1c(C)c(C(=O)NC[C@H]2CCCO2)nn1-c1cccc(F)c1 ZINC000103107045 555283448 /nfs/dbraw/zinc/28/34/48/555283448.db2.gz CWEQKZXITUJVRL-HXUWFJFHSA-N 0 0 561.592 3.617 50 5 KHBARN CCCNS(=O)(=O)c1cc([N+](=O)[O-])ccc1Oc1c(C)c(C(=O)NCc2cccnc2)nn1-c1ccccc1 ZINC000103107059 555283406 /nfs/dbraw/zinc/28/34/06/555283406.db2.gz IUEXRURHPPVUDJ-UHFFFAOYSA-N 0 0 550.597 3.895 50 5 KHBARN CCCNS(=O)(=O)c1cc([N+](=O)[O-])ccc1Oc1c(C)c(C(=O)NCCOC)nn1-c1cccc(Cl)c1 ZINC000103107062 555283382 /nfs/dbraw/zinc/28/33/82/555283382.db2.gz LQWUXTPWSPVAFB-UHFFFAOYSA-N 0 0 552.009 3.599 50 5 KHBARN CCCNC(=O)c1nn(-c2ccc(OC)cc2)c(Oc2ccc([N+](=O)[O-])cc2S(=O)(=O)NCCC)c1C ZINC000103107147 555283558 /nfs/dbraw/zinc/28/35/58/555283558.db2.gz YBUBGXMGDIAYHP-UHFFFAOYSA-N 0 0 531.591 3.718 50 5 KHBARN COCCNS(=O)(=O)c1cc([N+](=O)[O-])ccc1Oc1c(C)c(C(=O)NCc2ccco2)nn1-c1ccc(C)cc1 ZINC000103107151 555283687 /nfs/dbraw/zinc/28/36/87/555283687.db2.gz GMNHHJQEYSRDBZ-UHFFFAOYSA-N 0 0 569.596 3.637 50 5 KHBARN CCCNS(=O)(=O)c1cc([N+](=O)[O-])ccc1Oc1c(C)c(C(=O)NCc2cccnc2)nn1-c1ccc(OC)cc1 ZINC000103107180 555283616 /nfs/dbraw/zinc/28/36/16/555283616.db2.gz FEWLPDMVTLRMKB-UHFFFAOYSA-N 0 0 580.623 3.903 50 5 KHBARN CCOC(=O)c1sc(N(Cc2ccccc2)C(=O)COC(=O)c2cc(C(=O)OC)cc([N+](=O)[O-])c2)nc1C ZINC000103107642 555283866 /nfs/dbraw/zinc/28/38/66/555283866.db2.gz IEDOYQWOJWFORN-UHFFFAOYSA-N 0 0 541.538 3.713 50 5 KHBARN Cc1c(C(=O)NC[C@@H]2CCCO2)nn(C(C)(C)C)c1Oc1ccc([N+](=O)[O-])cc1S(=O)(=O)NC(C)(C)C ZINC000103109829 555284759 /nfs/dbraw/zinc/28/47/59/555284759.db2.gz KNVQUROJPHARFL-KRWDZBQOSA-N 0 0 537.639 3.633 50 5 KHBARN Cc1c(C(=O)NC[C@H]2CCCO2)nn(C(C)(C)C)c1Oc1ccc([N+](=O)[O-])cc1S(=O)(=O)NC(C)(C)C ZINC000103109833 555284765 /nfs/dbraw/zinc/28/47/65/555284765.db2.gz KNVQUROJPHARFL-QGZVFWFLSA-N 0 0 537.639 3.633 50 5 KHBARN CC[C@@H](C)NS(=O)(=O)c1cc([N+](=O)[O-])ccc1Oc1c(C)c(C(=O)NCCOC)nn1-c1cccc(C)c1C ZINC000103109923 555284747 /nfs/dbraw/zinc/28/47/47/555284747.db2.gz IPULQEOPNAYAEX-QGZVFWFLSA-N 0 0 559.645 3.951 50 5 KHBARN CC[C@H](C)NS(=O)(=O)c1cc([N+](=O)[O-])ccc1Oc1c(C)c(C(=O)NCCOC)nn1-c1cccc(C)c1C ZINC000103109925 555284738 /nfs/dbraw/zinc/28/47/38/555284738.db2.gz IPULQEOPNAYAEX-KRWDZBQOSA-N 0 0 559.645 3.951 50 5 KHBARN C[C@H](OC(=O)c1ccccc1C(=O)c1ccc(Cl)c([N+](=O)[O-])c1)C(=O)N1CCN(C(=O)c2ccco2)CC1 ZINC000103111164 555285232 /nfs/dbraw/zinc/28/52/32/555285232.db2.gz ZMGUTOOPNFJVFQ-INIZCTEOSA-N 0 0 539.928 3.602 50 5 KHBARN C[C@@H](OC(=O)c1ccccc1C(=O)c1ccc(Cl)c([N+](=O)[O-])c1)C(=O)N1CCN(C(=O)c2ccco2)CC1 ZINC000103111167 555285330 /nfs/dbraw/zinc/28/53/30/555285330.db2.gz ZMGUTOOPNFJVFQ-MRXNPFEDSA-N 0 0 539.928 3.602 50 5 KHBARN O=C(COC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1)Nc1ccc([N+](=O)[O-])cc1Br ZINC000103112762 555286170 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ZINC000103426139 555407404 /nfs/dbraw/zinc/40/74/04/555407404.db2.gz VRLYCWAVYAAXKB-NRFANRHFSA-N 0 0 575.619 3.863 50 5 KHBARN Cc1c(C(=O)NC[C@H]2CCCO2)nn(-c2ccc(F)cc2)c1Oc1ccc([N+](=O)[O-])cc1S(=O)(=O)NCC(C)C ZINC000103426142 555407374 /nfs/dbraw/zinc/40/73/74/555407374.db2.gz VRLYCWAVYAAXKB-OAQYLSRUSA-N 0 0 575.619 3.863 50 5 KHBARN Cc1c(C(=O)NCc2ccco2)nn(C(C)(C)C)c1Oc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCCC1 ZINC000103426159 555407296 /nfs/dbraw/zinc/40/72/96/555407296.db2.gz QCFJPLRDPBMKGR-UHFFFAOYSA-N 0 0 531.591 3.955 50 5 KHBARN COCCNC(=O)c1nn(-c2ccc(Cl)cc2)c(Oc2ccc([N+](=O)[O-])cc2S(=O)(=O)NCC(C)C)c1C ZINC000103426177 555407363 /nfs/dbraw/zinc/40/73/63/555407363.db2.gz OCUYAMLLZNFNPA-UHFFFAOYSA-N 0 0 566.036 3.845 50 5 KHBARN Cc1c(C(=O)NC2CC2)nn(-c2ccc(F)cc2)c1Oc1ccc([N+](=O)[O-])cc1S(=O)(=O)NC(C)(C)C ZINC000103432444 555414476 /nfs/dbraw/zinc/41/44/76/555414476.db2.gz NATQCAPGMRBYEZ-UHFFFAOYSA-N 0 0 531.566 3.989 50 5 KHBARN COCCNC(=O)c1nn(-c2ccc(Cl)cc2)c(Oc2ccc([N+](=O)[O-])cc2S(=O)(=O)NC(C)(C)C)c1C ZINC000103432479 555414760 /nfs/dbraw/zinc/41/47/60/555414760.db2.gz ZWJPIURGLVHBOB-UHFFFAOYSA-N 0 0 566.036 3.988 50 5 KHBARN Cn1nc(C(=O)NCc2cccc(C(F)(F)F)c2)cc1Oc1ccc([N+](=O)[O-])cc1S(=O)(=O)NC1CC1 ZINC000103433133 555415068 /nfs/dbraw/zinc/41/50/68/555415068.db2.gz BDWDGOFAEMWRDG-UHFFFAOYSA-N 0 0 539.492 3.510 50 5 KHBARN Cc1c(C(=O)NCc2ccco2)nn(-c2ccc(F)cc2)c1Oc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCOCC1 ZINC000103433151 555415061 /nfs/dbraw/zinc/41/50/61/555415061.db2.gz PVDVTZUQKVULRI-UHFFFAOYSA-N 0 0 585.570 3.564 50 5 KHBARN COCCNS(=O)(=O)c1cc([N+](=O)[O-])ccc1Oc1c(C)c(C(=O)Nc2ccc(F)cc2)nn1C(C)(C)C ZINC000103433154 555415244 /nfs/dbraw/zinc/41/52/44/555415244.db2.gz RUSNXMDGBSNOOG-UHFFFAOYSA-N 0 0 549.581 3.963 50 5 KHBARN Cc1c(C(=O)N2CCCC2)nn(-c2cccc(Cl)c2)c1Oc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCOCC1 ZINC000103433213 555415450 /nfs/dbraw/zinc/41/54/50/555415450.db2.gz JALPWPCRSDFNFG-UHFFFAOYSA-N 0 0 576.031 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CC[C@@H](C)NS(=O)(=O)c1cc([N+](=O)[O-])ccc1Oc1c(C)c(C(=O)NC[C@@H]2CCCO2)nn1-c1ccc(OC)cc1 ZINC000103434099 555416371 /nfs/dbraw/zinc/41/63/71/555416371.db2.gz SNCQEXJFKMFSCE-VGSWGCGISA-N 0 0 587.655 3.875 50 5 KHBARN CC[C@H](C)NS(=O)(=O)c1cc([N+](=O)[O-])ccc1Oc1c(C)c(C(=O)NC[C@@H]2CCCO2)nn1-c1ccc(OC)cc1 ZINC000103434101 555416512 /nfs/dbraw/zinc/41/65/12/555416512.db2.gz SNCQEXJFKMFSCE-JTSKRJEESA-N 0 0 587.655 3.875 50 5 KHBARN CC[C@@H](C)NS(=O)(=O)c1cc([N+](=O)[O-])ccc1Oc1c(C)c(C(=O)NC[C@H]2CCCO2)nn1-c1ccc(OC)cc1 ZINC000103434103 555416339 /nfs/dbraw/zinc/41/63/39/555416339.db2.gz SNCQEXJFKMFSCE-VGOFRKELSA-N 0 0 587.655 3.875 50 5 KHBARN CC[C@H](C)NS(=O)(=O)c1cc([N+](=O)[O-])ccc1Oc1c(C)c(C(=O)NC[C@H]2CCCO2)nn1-c1ccc(OC)cc1 ZINC000103434105 555416406 /nfs/dbraw/zinc/41/64/06/555416406.db2.gz SNCQEXJFKMFSCE-HTAPYJJXSA-N 0 0 587.655 3.875 50 5 KHBARN Cc1c(C(=O)NCc2ccco2)nn(-c2cccc(F)c2)c1Oc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCOCC1 ZINC000103434136 555416696 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CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4ccc(OC)cc4[N+](=O)[O-])o3)c(=O)n2[C@@H]1c1ccccc1OC ZINC000103447199 555420511 /nfs/dbraw/zinc/42/05/11/555420511.db2.gz ICADBHRTCFFFBV-KMBIYUNPSA-N 0 0 575.599 3.984 50 5 KHBARN CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4ccc(OC)cc4[N+](=O)[O-])o3)c(=O)n2[C@H]1c1ccccc1OC ZINC000103447203 555420509 /nfs/dbraw/zinc/42/05/09/555420509.db2.gz ICADBHRTCFFFBV-GVMLUORFSA-N 0 0 575.599 3.984 50 5 KHBARN CCOC(=O)c1cc2c(=O)n3ccccc3nc2n(Cc2ccccc2)/c1=N\C(=O)CCOc1ccccc1 ZINC000103629395 555459119 /nfs/dbraw/zinc/45/91/19/555459119.db2.gz ABLHZUBAQAUOBX-BLCKFSMSSA-N 0 0 522.561 3.771 50 5 KHBARN COc1ccc(OC)c(NC(=O)[C@@H]2[C@@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)[C@@H]3[C@H]3C=Cc4ccccc4N32)c1 ZINC000103887946 571368584 /nfs/dbraw/zinc/36/85/84/571368584.db2.gz RMFPQTYHSOMBIJ-RCOXAODPSA-N 0 0 540.532 3.641 50 5 KHBARN COc1ccc(OC)c(NC(=O)[C@@H]2[C@@H]3C(=O)N(c4cccc([N+](=O)[O-])c4)C(=O)[C@@H]3[C@H]3C=Cc4ccccc4N32)c1 ZINC000104003874 571371027 /nfs/dbraw/zinc/37/10/27/571371027.db2.gz MGQMZQQGUACFSE-RCOXAODPSA-N 0 0 540.532 3.641 50 5 KHBARN COc1ccc(C(=O)C2=C3C(O)N(c4ccc([N+](=O)[O-])cc4C)C(=O)[C@@H]3[C@@H]3c4ccccc4C=NN23)cc1 ZINC000104084136 571372471 /nfs/dbraw/zinc/37/24/71/571372471.db2.gz LJGVDAQGRCKZFB-NDBXHCKUSA-N 0 0 510.506 3.673 50 5 KHBARN COc1ccc(C(=O)C2=C3C(O)N(c4ccc([N+](=O)[O-])cc4C)C(=O)[C@@H]3[C@H]3c4ccccc4C=NN23)cc1 ZINC000104084144 571372470 /nfs/dbraw/zinc/37/24/70/571372470.db2.gz LJGVDAQGRCKZFB-LIONHTAISA-N 0 0 510.506 3.673 50 5 KHBARN Cc1c(C(=O)NCCCCCCNC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2C)cc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000104131921 571374527 /nfs/dbraw/zinc/37/45/27/571374527.db2.gz REQUPGLJGPKSNV-UHFFFAOYSA-N 0 0 532.466 3.656 50 5 KHBARN COc1ccc([C@@H]2c3ccsc3CCN2CC(=O)N2CCN(C(=O)c3ccc([N+](=O)[O-])cc3)[C@H](C)C2)cc1 ZINC000105059971 571390510 /nfs/dbraw/zinc/39/05/10/571390510.db2.gz BHFRRHCKJOHMIM-XHCCPWGMSA-N 0 0 534.638 3.986 50 5 KHBARN COc1ccc([C@@H]2c3ccsc3CCN2CC(=O)N2CCN(C(=O)c3cccc([N+](=O)[O-])c3)[C@H](C)C2)cc1 ZINC000105060212 571390694 /nfs/dbraw/zinc/39/06/94/571390694.db2.gz LHMWASDDDKHYSN-XHCCPWGMSA-N 0 0 534.638 3.986 50 5 KHBARN COC(=O)COc1c(I)cc(/C=C2\SC(=O)N(Cc3ccccc3[N+](=O)[O-])C2=O)cc1OC ZINC000105979372 571409734 /nfs/dbraw/zinc/40/97/34/571409734.db2.gz LEKVERNIQVEHHE-MFOYZWKCSA-N 0 0 584.344 3.996 50 5 KHBARN COc1ccc(NC(=S)N[C@H](NC(=O)c2ccccc2[N+](=O)[O-])C(Cl)(Cl)Cl)c([N+](=O)[O-])c1 ZINC000106027364 1066513852 /nfs/dbraw/zinc/51/38/52/1066513852.db2.gz LFWAIMPAGRYFCD-HNNXBMFYSA-N 0 0 522.754 3.924 50 5 KHBARN COc1ccc(NC(=S)N[C@@H](NC(=O)c2ccccc2[N+](=O)[O-])C(Cl)(Cl)Cl)c([N+](=O)[O-])c1 ZINC000106027366 1066513678 /nfs/dbraw/zinc/51/36/78/1066513678.db2.gz LFWAIMPAGRYFCD-OAHLLOKOSA-N 0 0 522.754 3.924 50 5 KHBARN COc1ccc(NC(=S)N[C@H](NC(=O)c2ccccc2[N+](=O)[O-])C(Cl)(Cl)Cl)cc1[N+](=O)[O-] ZINC000106447864 1066327396 /nfs/dbraw/zinc/32/73/96/1066327396.db2.gz MJWKMDISKNKSIF-HNNXBMFYSA-N 0 0 522.754 3.924 50 5 KHBARN COc1ccc(NC(=S)N[C@@H](NC(=O)c2ccccc2[N+](=O)[O-])C(Cl)(Cl)Cl)cc1[N+](=O)[O-] ZINC000106447869 1066327457 /nfs/dbraw/zinc/32/74/57/1066327457.db2.gz MJWKMDISKNKSIF-OAHLLOKOSA-N 0 0 522.754 3.924 50 5 KHBARN Cc1c(C(=O)NCc2ccco2)nn(-c2cccc(F)c2)c1Oc1ccc([N+](=O)[O-])cc1S(=O)(=O)NC1CC1 ZINC000106888674 571418517 /nfs/dbraw/zinc/41/85/17/571418517.db2.gz LMLKENYEJRFMTL-UHFFFAOYSA-N 0 0 555.544 3.984 50 5 KHBARN Cc1c(C(=O)N2CCCC2)nn(-c2cccc(F)c2)c1Oc1ccc([N+](=O)[O-])cc1S(=O)(=O)NC1CC1 ZINC000106888690 571418531 /nfs/dbraw/zinc/41/85/31/571418531.db2.gz TZZHJKDLIFXOHX-UHFFFAOYSA-N 0 0 529.550 3.697 50 5 KHBARN Cc1c(C(=O)N2CCCC2)nn(-c2cccc(F)c2)c1Oc1ccc([N+](=O)[O-])cc1S(=O)(=O)NC(C)C ZINC000106889416 571418536 /nfs/dbraw/zinc/41/85/36/571418536.db2.gz CFFPMPWZLACXQW-UHFFFAOYSA-N 0 0 531.566 3.943 50 5 KHBARN Cc1c(C(=O)NC[C@@H]2CCCO2)nn(-c2cccc(F)c2)c1Oc1ccc([N+](=O)[O-])cc1S(=O)(=O)NC(C)C ZINC000106889423 571418521 /nfs/dbraw/zinc/41/85/21/571418521.db2.gz BDBRDDVNBHFIIN-FQEVSTJZSA-N 0 0 561.592 3.616 50 5 KHBARN Cc1c(C(=O)NC[C@H]2CCCO2)nn(-c2cccc(F)c2)c1Oc1ccc([N+](=O)[O-])cc1S(=O)(=O)NC(C)C ZINC000106889427 571418498 /nfs/dbraw/zinc/41/84/98/571418498.db2.gz BDBRDDVNBHFIIN-HXUWFJFHSA-N 0 0 561.592 3.616 50 5 KHBARN Cc1c(C(=O)NC(C)C)nn(-c2cccc(F)c2)c1Oc1ccc([N+](=O)[O-])cc1S(=O)(=O)NC(C)C ZINC000106889485 571418509 /nfs/dbraw/zinc/41/85/09/571418509.db2.gz LHLBQLUNVUZBPW-UHFFFAOYSA-N 0 0 519.555 3.845 50 5 KHBARN Cc1c(C(=O)NC2CC2)nn(-c2cccc(F)c2)c1Oc1ccc([N+](=O)[O-])cc1S(=O)(=O)NC(C)C ZINC000106889490 571418574 /nfs/dbraw/zinc/41/85/74/571418574.db2.gz YWSATXBTFWYJKF-UHFFFAOYSA-N 0 0 517.539 3.599 50 5 KHBARN CCCNC(=O)c1nn(-c2cccc(F)c2)c(Oc2ccc([N+](=O)[O-])cc2S(=O)(=O)NC(C)C)c1C ZINC000106889497 571418593 /nfs/dbraw/zinc/41/85/93/571418593.db2.gz OCMZPJYQZDMEBM-UHFFFAOYSA-N 0 0 519.555 3.847 50 5 KHBARN Cc1c(C(=O)NCc2cccnc2)nn(-c2cccc(F)c2)c1Oc1ccc([N+](=O)[O-])cc1S(=O)(=O)NC1CC1 ZINC000106889811 571418527 /nfs/dbraw/zinc/41/85/27/571418527.db2.gz ZOCIDXCULZDHSK-UHFFFAOYSA-N 0 0 566.571 3.786 50 5 KHBARN Cc1c(C(=O)NC(C)C)nn(-c2cccc(F)c2)c1Oc1ccc([N+](=O)[O-])cc1S(=O)(=O)NC1CC1 ZINC000106889826 571418559 /nfs/dbraw/zinc/41/85/59/571418559.db2.gz PSBRPWUKEISKAB-UHFFFAOYSA-N 0 0 517.539 3.599 50 5 KHBARN Cc1c(C(=O)NCC(C)C)nn(-c2cccc(F)c2)c1Oc1ccc([N+](=O)[O-])cc1S(=O)(=O)NC1CC1 ZINC000106889833 571418524 /nfs/dbraw/zinc/41/85/24/571418524.db2.gz FSMABYQJGTZPHS-UHFFFAOYSA-N 0 0 531.566 3.847 50 5 KHBARN CCCNC(=O)c1nn(-c2cccc(F)c2)c(Oc2ccc([N+](=O)[O-])cc2S(=O)(=O)NC2CC2)c1C ZINC000106889844 571418601 /nfs/dbraw/zinc/41/86/01/571418601.db2.gz QZZGCVAIOPWMRG-UHFFFAOYSA-N 0 0 517.539 3.601 50 5 KHBARN Cc1c(C(=O)NCC(C)C)nn(-c2ccccc2)c1Oc1ccc([N+](=O)[O-])cc1S(=O)(=O)NC1CC1 ZINC000106889855 571418566 /nfs/dbraw/zinc/41/85/66/571418566.db2.gz UQQZGVOOZKAYDX-UHFFFAOYSA-N 0 0 513.576 3.708 50 5 KHBARN CSCC[C@H](NC(=O)c1ccc([N+](=O)[O-])cc1Cl)C(=O)OCC(=O)N[C@@H]1CCC[C@H](C)[C@@H]1C ZINC000108330243 562825456 /nfs/dbraw/zinc/82/54/56/562825456.db2.gz GIYJAHFZFIFJNK-QAMTZSDWSA-N 0 0 500.017 3.584 50 5 KHBARN O=C1[C@@H]2[C@H](C(=O)N1c1ccc(Cl)c([N+](=O)[O-])c1)[C@@H]1CCCN1[C@]21c2ccccc2-n2c1nc1ccccc1c2=O ZINC000108522812 571425927 /nfs/dbraw/zinc/42/59/27/571425927.db2.gz YBOGDGXWQYJNPS-PTCCMZDBSA-N 0 0 553.962 3.788 50 5 KHBARN O=C1[C@@H]2[C@@H]3CCCN3[C@]3(c4ccccc4-n4c3nc3ccccc3c4=O)[C@H]2C(=O)N1c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000108522815 571425891 /nfs/dbraw/zinc/42/58/91/571425891.db2.gz YBOGDGXWQYJNPS-JLOCYCDASA-N 0 0 553.962 3.788 50 5 KHBARN Cc1ccc([N+](=O)[O-])cc1N1C(=O)[C@@H]2[C@H](C(C)C)N[C@@]3(c4ccccc4-n4c3nc3ccccc3c4=O)[C@H]2C1=O ZINC000108522982 571426143 /nfs/dbraw/zinc/42/61/43/571426143.db2.gz ONWBJBXHISTEDI-SODQHWRNSA-N 0 0 535.560 3.593 50 5 KHBARN Cc1ccc([N+](=O)[O-])cc1N1C(=O)[C@@H]2[C@H](C(C)C)N[C@]3(c4ccccc4-n4c3nc3ccccc3c4=O)[C@H]2C1=O ZINC000108522988 571426177 /nfs/dbraw/zinc/42/61/77/571426177.db2.gz ONWBJBXHISTEDI-YDXRHMNESA-N 0 0 535.560 3.593 50 5 KHBARN CC(C)[C@@H]1N[C@]2(c3ccccc3-n3c2nc2ccccc2c3=O)[C@H]2C(=O)N(c3ccc(Cl)c([N+](=O)[O-])c3)C(=O)[C@H]12 ZINC000108523013 571426183 /nfs/dbraw/zinc/42/61/83/571426183.db2.gz MUGYCUANFKTYIF-HNFJUSDZSA-N 0 0 555.978 3.938 50 5 KHBARN Cc1cc([N+](=O)[O-])ccc1N1C(=O)[C@@H]2[C@H](C(C)C)N[C@]3(c4ccccc4-n4c3nc3ccccc3c4=O)[C@H]2C1=O ZINC000108523101 571426190 /nfs/dbraw/zinc/42/61/90/571426190.db2.gz JYCMFGODEBIGFI-YDXRHMNESA-N 0 0 535.560 3.593 50 5 KHBARN Cc1cc([N+](=O)[O-])ccc1N1C(=O)[C@@H]2[C@H](C(C)C)N[C@@]3(c4ccccc4-n4c3nc3ccccc3c4=O)[C@H]2C1=O ZINC000108523106 571426218 /nfs/dbraw/zinc/42/62/18/571426218.db2.gz JYCMFGODEBIGFI-SODQHWRNSA-N 0 0 535.560 3.593 50 5 KHBARN Cc1c(NC(=O)[C@@H](C)OC(=O)c2ccc(N3CCC[C@@H](C)C3)c([N+](=O)[O-])c2)c(=O)n(-c2ccccc2)n1C ZINC000108861307 571426957 /nfs/dbraw/zinc/42/69/57/571426957.db2.gz AYEQGFQSWMARQI-IEBWSBKVSA-N 0 0 521.574 3.813 50 5 KHBARN Nc1cccc(S[C@@H]2CC(=O)N(c3ccc(C(=O)OCC(=O)c4ccc([N+](=O)[O-])cc4)cc3)C2=O)c1 ZINC000113560511 571440079 /nfs/dbraw/zinc/44/00/79/571440079.db2.gz LJWRBYPMPMKRGU-JOCHJYFZSA-N 0 0 505.508 3.641 50 5 KHBARN O=C(N/C(=C\c1ccc(I)o1)C(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1)c1ccccc1 ZINC000113563903 571440687 /nfs/dbraw/zinc/44/06/87/571440687.db2.gz GRFRLESVEYJZBT-PGMHBOJBSA-N 0 0 572.359 3.912 50 5 KHBARN COc1ccc(CC(=O)N[C@H](NC(=S)Nc2ccccc2[N+](=O)[O-])C(Cl)(Cl)Cl)cc1OC ZINC000136948103 1066189641 /nfs/dbraw/zinc/18/96/41/1066189641.db2.gz NRTAQEDSJDGBCU-QGZVFWFLSA-N 0 0 521.810 3.954 50 5 KHBARN COc1ccc(CC(=O)N[C@@H](NC(=S)Nc2ccccc2[N+](=O)[O-])C(Cl)(Cl)Cl)cc1OC ZINC000136948139 1066189652 /nfs/dbraw/zinc/18/96/52/1066189652.db2.gz NRTAQEDSJDGBCU-KRWDZBQOSA-N 0 0 521.810 3.954 50 5 KHBARN CCOC(=O)c1c(C)n(CC)c2ccc(OCC(=O)NN3C(=O)CS[C@H]3c3ccc([N+](=O)[O-])cc3)cc21 ZINC000137088577 571450155 /nfs/dbraw/zinc/45/01/55/571450155.db2.gz RDIUYLSOANGYIU-DEOSSOPVSA-N 0 0 526.571 3.739 50 5 KHBARN CCOC(=O)c1c(C)n(CC)c2ccc(OCC(=O)NN3C(=O)CS[C@@H]3c3ccc([N+](=O)[O-])cc3)cc21 ZINC000137088611 571450207 /nfs/dbraw/zinc/45/02/07/571450207.db2.gz RDIUYLSOANGYIU-XMMPIXPASA-N 0 0 526.571 3.739 50 5 KHBARN COc1ccc([C@@H]2[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]3ON2c2cccc([N+](=O)[O-])c2)c(OC)c1OC ZINC000137710824 571450437 /nfs/dbraw/zinc/45/04/37/571450437.db2.gz XAXMTCRQCXFDSX-SGIRGMQISA-N 0 0 519.510 3.667 50 5 KHBARN COc1cccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@@H](c4cc(OC)c(OC)cc4[N+](=O)[O-])[C@@H]3C2=O)c1 ZINC000137924042 571450805 /nfs/dbraw/zinc/45/08/05/571450805.db2.gz IYPKSYLBKIZAPC-KMDXXIMOSA-N 0 0 505.483 3.672 50 5 KHBARN Cc1c2c(ccc1Cl)[C@@]1(C(=O)N2)[C@@H]2C(=O)N(c3ccc([N+](=O)[O-])cc3Cl)C(=O)[C@@H]2[C@@H]2CCCN21 ZINC000138077219 571450795 /nfs/dbraw/zinc/45/07/95/571450795.db2.gz YWNCDVPSHHKFET-FXKZBUDASA-N 0 0 501.326 3.641 50 5 KHBARN COC(=O)C1=C(C(=O)OC)SC2(S1)C(C(=O)OC)=C(C(=O)OC)SC1=C2c2cc(OC)cc([N+](=O)[O-])c2NC1(C)C ZINC000150424408 571489143 /nfs/dbraw/zinc/48/91/43/571489143.db2.gz DXGWAWAOEJVFIZ-UHFFFAOYSA-N 0 0 624.671 3.599 50 5 KHBARN CCOC(=O)c1c2c(sc1NC(=O)[C@@H](C)OC(=O)C1CCN(c3ccc(S(=O)(=O)N4CCOCC4)cc3[N+](=O)[O-])CC1)CCCC2 ZINC000150498619 571518335 /nfs/dbraw/zinc/51/83/35/571518335.db2.gz YXZQXXDVKVRXOX-LJQANCHMSA-N 0 0 678.786 3.520 50 5 KHBARN CCOC(=O)c1c2c(sc1NC(=O)[C@H](C)OC(=O)C1CCN(c3ccc(S(=O)(=O)N4CCOCC4)cc3[N+](=O)[O-])CC1)CCCC2 ZINC000150498625 571518409 /nfs/dbraw/zinc/51/84/09/571518409.db2.gz YXZQXXDVKVRXOX-IBGZPJMESA-N 0 0 678.786 3.520 50 5 KHBARN COc1cc2c(cc1OC)CN(S(=O)(=O)c1ccc(OC)c(N3CCN(S(=O)(=O)c4ccc(Cl)c([N+](=O)[O-])c4)CC3)c1)CC2 ZINC000150500947 571518711 /nfs/dbraw/zinc/51/87/11/571518711.db2.gz FECWHPICRSRLCB-UHFFFAOYSA-N 0 0 667.162 3.532 50 5 KHBARN CC(=O)Nc1ccc(C(=O)OCCOC(=O)C2=C(C)NC(C)=C(C(=O)OCCNC(=O)c3ccccc3O)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000150502467 571518906 /nfs/dbraw/zinc/51/89/06/571518906.db2.gz ILICHIULUMTZPV-HKBQPEDESA-N 0 0 686.674 3.867 50 5 KHBARN CC(=O)Nc1ccc(C(=O)OCCOC(=O)C2=C(C)NC(C)=C(C(=O)OCCNC(=O)c3ccccc3O)[C@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000150502473 571519033 /nfs/dbraw/zinc/51/90/33/571519033.db2.gz ILICHIULUMTZPV-WJOKGBTCSA-N 0 0 686.674 3.867 50 5 KHBARN O=C(COC(=O)c1ccccc1C(=O)c1ccc(Cl)c([N+](=O)[O-])c1)Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1 ZINC000150506569 571519103 /nfs/dbraw/zinc/51/91/03/571519103.db2.gz YADMXOWVFDYGDD-UHFFFAOYSA-N 0 0 622.439 3.949 50 5 KHBARN O=C1c2cc(S(=O)(=O)N3CCN(Cc4ccccc4)CC3)cc([N+](=O)[O-])c2-c2c1cc(S(=O)(=O)N1CCN(Cc3ccccc3)CC1)cc2[N+](=O)[O-] ZINC000150625350 571523700 /nfs/dbraw/zinc/52/37/00/571523700.db2.gz ZICAHBSPNWOYBK-UHFFFAOYSA-N 0 0 746.824 3.727 50 5 KHBARN CC(=O)OC[C@@H]1O[C@H](Oc2cc(O)c(C(=O)CCc3ccc([N+](=O)[O-])cc3)c(OC(=O)c3ccccc3)c2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000150663659 571528317 /nfs/dbraw/zinc/52/83/17/571528317.db2.gz LMBCXJKSONXICR-PDRHZMIISA-N 0 0 737.667 3.797 50 5 KHBARN CC(=O)OC[C@H]1O[C@H](Oc2cc(O)c(C(=O)CCc3ccc([N+](=O)[O-])cc3)c(OC(=O)c3ccccc3)c2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000150663660 571528300 /nfs/dbraw/zinc/52/83/00/571528300.db2.gz LMBCXJKSONXICR-BDOIURIFSA-N 0 0 737.667 3.797 50 5 KHBARN COc1ccc(N2C(=O)[C@@H]3ON([C@@H]4SC(=S)N(C)C4(C)C)[C@@H](c4cccc([N+](=O)[O-])c4)[C@@H]3C2=O)cc1 ZINC000169616225 571553563 /nfs/dbraw/zinc/55/35/63/571553563.db2.gz LOZVVQPETWJOAU-PSHVLCQKSA-N 0 0 528.612 3.518 50 5 KHBARN COc1ccc([C@@H]2c3ccsc3CCN2CC(=O)N2CCN(C(=O)c3cccc([N+](=O)[O-])c3)[C@@H](C)C2)cc1 ZINC000169677652 571555010 /nfs/dbraw/zinc/55/50/10/571555010.db2.gz LHMWASDDDKHYSN-UZTOHYMASA-N 0 0 534.638 3.986 50 5 KHBARN COc1ccc([C@@H]2c3ccsc3CCN2CC(=O)N2CCN(C(=O)c3ccc([N+](=O)[O-])cc3)[C@@H](C)C2)cc1 ZINC000169677808 571555338 /nfs/dbraw/zinc/55/53/38/571555338.db2.gz BHFRRHCKJOHMIM-UZTOHYMASA-N 0 0 534.638 3.986 50 5 KHBARN COc1ccc(CCNC(=O)[C@@H]2Cc3cc([N+](=O)[O-])ccc3N3CCN(c4ccccc4F)C[C@@H]23)cc1 ZINC000169677921 571555706 /nfs/dbraw/zinc/55/57/06/571555706.db2.gz SQSSWYAVZSNMNV-KCWPFWIISA-N 0 0 504.562 3.969 50 5 KHBARN COc1ccc(CCNC(=O)[C@H]2Cc3cc([N+](=O)[O-])ccc3N3CCN(c4ccccc4F)C[C@@H]23)cc1 ZINC000169677922 571555651 /nfs/dbraw/zinc/55/56/51/571555651.db2.gz SQSSWYAVZSNMNV-HOFKKMOUSA-N 0 0 504.562 3.969 50 5 KHBARN O=C(NCCc1ccccn1)[C@@H]1Cc2cc([N+](=O)[O-])ccc2N2CC[N@H+](Cc3ccc(Cl)cc3)C[C@@H]12 ZINC000169679062 571556085 /nfs/dbraw/zinc/55/60/85/571556085.db2.gz LPVKYMPPKQOGQX-RSXGOPAZSA-N 0 0 506.006 3.865 50 5 KHBARN O=C(NCCc1ccccn1)[C@H]1Cc2cc([N+](=O)[O-])ccc2N2CC[N@H+](Cc3ccc(Cl)cc3)C[C@@H]12 ZINC000169679063 571556098 /nfs/dbraw/zinc/55/60/98/571556098.db2.gz LPVKYMPPKQOGQX-AHWVRZQESA-N 0 0 506.006 3.865 50 5 KHBARN COc1ccc(CCNC(=O)[C@@H]2Cc3cc([N+](=O)[O-])ccc3N3CCN(c4ccc(F)cc4)C[C@@H]23)cc1 ZINC000169681347 571557540 /nfs/dbraw/zinc/55/75/40/571557540.db2.gz MPGMANLMTHHTEM-VPUSJEBWSA-N 0 0 504.562 3.969 50 5 KHBARN COc1ccc(CCNC(=O)[C@H]2Cc3cc([N+](=O)[O-])ccc3N3CCN(c4ccc(F)cc4)C[C@@H]23)cc1 ZINC000169681348 571557593 /nfs/dbraw/zinc/55/75/93/571557593.db2.gz MPGMANLMTHHTEM-BDYUSTAISA-N 0 0 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KHBARN CCCCOc1ccc(C(=O)N=c2c(C(=O)OCC)cc3c(=O)n4ccccc4nc3n2C[C@H]2CCCO2)cc1 ZINC000254853580 1066853699 /nfs/dbraw/zinc/85/36/99/1066853699.db2.gz FZGXTQXUBPPTHD-JOCHJYFZSA-N 0 0 544.608 3.925 50 5 KHBARN CCCCOc1ccc(C(=O)N=c2c(C(=O)OCC)cc3c(=O)n4ccccc4nc3n2C[C@@H]2CCCO2)cc1 ZINC000254853583 1066853582 /nfs/dbraw/zinc/85/35/82/1066853582.db2.gz FZGXTQXUBPPTHD-QFIPXVFZSA-N 0 0 544.608 3.925 50 5 KHBARN CCOC(=O)c1cc2c(=O)n3cccc(C)c3nc2n(C[C@@H]2CCCO2)c1=NC(=O)c1cc(C)cc(C)c1 ZINC000254863129 1066853739 /nfs/dbraw/zinc/85/37/39/1066853739.db2.gz IJWXNOTYTWHGOE-NRFANRHFSA-N 0 0 514.582 3.671 50 5 KHBARN CCCCCn1c2nc3ccccn3c(=O)c2cc(C(=O)OCC)c1=NC(=O)c1cc(OC)c(OC)c(OC)c1 ZINC000254867433 1066853654 /nfs/dbraw/zinc/85/36/54/1066853654.db2.gz DLVJNCIIIHWYNP-UHFFFAOYSA-N 0 0 548.596 3.783 50 5 KHBARN CCOCCCn1c2nc3c(C)cccn3c(=O)c2cc(C(=O)OCC)c1=NC(=O)c1ccc(OCC)cc1 ZINC000254873383 1066854429 /nfs/dbraw/zinc/85/44/29/1066854429.db2.gz CVLGIOLNEKAMTO-UHFFFAOYSA-N 0 0 532.597 3.701 50 5 KHBARN CCOC(=O)c1cc2c(=O)n3cccc(C)c3nc2n(CCOC)c1=NC(=O)c1cc(OCC)c(OCC)c(OCC)c1 ZINC000254875740 1066854397 /nfs/dbraw/zinc/85/43/97/1066854397.db2.gz GSTZZBBCAQHDJF-UHFFFAOYSA-N 0 0 592.649 3.718 50 5 KHBARN CCOC(=O)c1cc2c(=O)n3cccc(C)c3nc2n(CCCOC(C)C)c1=NC(=O)c1cccc(C)c1 ZINC000254876504 1066854171 /nfs/dbraw/zinc/85/41/71/1066854171.db2.gz OSIPHGWBVARDSS-UHFFFAOYSA-N 0 0 516.598 3.999 50 5 KHBARN CCOC(=O)c1cc2c(=O)n3ccccc3nc2n(CCCOC)c1=NC(=O)c1cc(OCC)c(OCC)c(OCC)c1 ZINC000254876676 1066854320 /nfs/dbraw/zinc/85/43/20/1066854320.db2.gz NIBAXIDNOADHAX-UHFFFAOYSA-N 0 0 592.649 3.800 50 5 KHBARN CCOC(=O)c1cc2c(=O)n3ccccc3nc2n(C[C@H]2CCCO2)c1=NC(=O)c1ccc(C(F)(F)F)cc1 ZINC000254877099 1066854265 /nfs/dbraw/zinc/85/42/65/1066854265.db2.gz CAWCGFYDQWSBLS-GOSISDBHSA-N 0 0 540.498 3.765 50 5 KHBARN CCOC(=O)c1cc2c(=O)n3cccc(C)c3nc2n(Cc2ccco2)c1=NC(=O)/C=C/c1ccccc1 ZINC000254895529 1066855054 /nfs/dbraw/zinc/85/50/54/1066855054.db2.gz QJKPVQIYAWXETN-UBZKUGLKSA-N 0 0 508.534 3.916 50 5 KHBARN CCCC[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)Nc1ccc([N+](=O)[O-])cc1 ZINC000255976861 572304454 /nfs/dbraw/zinc/30/44/54/572304454.db2.gz HNSVYXUELBPFEO-IGKWTDBASA-N 0 0 569.659 3.849 50 5 KHBARN CCCC[C@H](NC(=O)[C@@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)Nc1ccc([N+](=O)[O-])cc1 ZINC000255976862 572304424 /nfs/dbraw/zinc/30/44/24/572304424.db2.gz HNSVYXUELBPFEO-YGOYIFOWSA-N 0 0 569.659 3.849 50 5 KHBARN Nc1c(S(=O)(=O)c2ccccc2)c2nc3ccccc3nc2n1CCCOC(=O)c1cccc([N+](=O)[O-])c1 ZINC000334158123 572153147 /nfs/dbraw/zinc/15/31/47/572153147.db2.gz RQGMHSSJOXOPLY-UHFFFAOYSA-N 0 0 531.550 3.937 50 5 KHBARN Cc1coc2c1cc1c(C)c(CC(=O)N3C[C@H]4C[C@@H](C3)Cn3c(=O)c([N+](=O)[O-])ccc34)c(=O)oc1c2C ZINC000409413245 1066197055 /nfs/dbraw/zinc/19/70/55/1066197055.db2.gz GRJOTLQOUVEDBO-DLBZAZTESA-N 0 0 503.511 3.723 50 5 KHBARN CC1(C)CCc2c(cc(OCC(=O)N3C[C@H]4C[C@@H](C3)Cn3c4ccc([N+](=O)[O-])c3=O)c3c4c(c(=O)oc23)CCCC4)O1 ZINC000409413864 1066197645 /nfs/dbraw/zinc/19/76/45/1066197645.db2.gz VBQVAIKCGVLKJV-ZWKOTPCHSA-N 0 0 575.618 3.870 50 5 KHBARN CC(C)N1CCN(S(=O)(=O)c2ccc(NC(=O)c3ccc(C(F)(F)F)cc3[N+](=O)[O-])cc2)CC1 ZINC000473113885 562898879 /nfs/dbraw/zinc/89/88/79/562898879.db2.gz KORKKQLDGMHNKO-UHFFFAOYSA-N 0 0 500.499 3.581 50 5 KHBARN COc1cccc2cc(-c3ccc(OCC(=O)N4C[C@H]5C[C@@H](C4)Cn4c5ccc([N+](=O)[O-])c4=O)cc3)c(=O)oc21 ZINC000524729456 1066201489 /nfs/dbraw/zinc/20/14/89/1066201489.db2.gz UPRMMGKQAARZSH-FXAWDEMLSA-N 0 0 543.532 3.563 50 5 KHBARN COc1ccc(-c2cc3ccc(OCC(=O)N4C[C@H]5C[C@@H](C4)Cn4c5ccc([N+](=O)[O-])c4=O)cc3oc2=O)cc1OC ZINC000524731305 1066204047 /nfs/dbraw/zinc/20/40/47/1066204047.db2.gz SBDHRHVHGUZCQY-FXAWDEMLSA-N 0 0 573.558 3.572 50 5 KHBARN O=C(NCCc1c[nH]c2ccccc12)[C@@H]1Cc2cc([N+](=O)[O-])ccc2N2C[C@H]3C[C@H](Cn4c(=O)cccc43)[C@@H]12 ZINC000618250529 1066509342 /nfs/dbraw/zinc/50/93/42/1066509342.db2.gz ADPMDMIGEWKQSZ-YGOXLLFFSA-N 0 0 523.593 3.761 50 5 KHBARN COc1ccc2[nH]c3c(c2c1)CN(C(=O)[C@@H]1Cc2cc([N+](=O)[O-])ccc2N2C[C@H]4C[C@H](Cn5c(=O)cccc54)[C@@H]12)CC3 ZINC000618251072 1066509537 /nfs/dbraw/zinc/50/95/37/1066509537.db2.gz ARVXNMOFUPPDOX-NFBVHLMTSA-N 0 0 565.630 3.996 50 5 KHBARN O=C([C@@H]1Cc2cc([N+](=O)[O-])ccc2N2C[C@@H]3C[C@@H](Cn4c(=O)cccc43)[C@@H]12)N1CCc2[nH]c3ccccc3c2C1 ZINC000618251073 1066510113 /nfs/dbraw/zinc/51/01/13/1066510113.db2.gz DUTHMEFWNNQEPL-ZCKIOVJLSA-N 0 0 535.604 3.987 50 5 KHBARN O=C(NCCCc1nc2ccccc2[nH]1)[C@@H]1Cc2cc([N+](=O)[O-])ccc2N2C[C@H]3C[C@H](Cn4c(=O)cccc43)[C@@H]12 ZINC000618251092 1066509982 /nfs/dbraw/zinc/50/99/82/1066509982.db2.gz SUEFNMQRUDYAQO-MJZJGQLQSA-N 0 0 538.608 3.546 50 5 KHBARN CCOc1ccc(N2C(=O)[C@H]3[C@@H](C2=O)[C@H](c2ccco2)N2[C@@H]4C(=O)N(c5ccc(OCC)cc5[N+](=O)[O-])C(=O)[C@H]4[C@@H](c4ccco4)N32)c([N+](=O)[O-])c1 ZINC000823370478 1066510626 /nfs/dbraw/zinc/51/06/26/1066510626.db2.gz YACUAGLFQFVQHZ-BJSMOIIYSA-N 0 0 712.628 3.931 50 5 KHBARN CCOc1ccc(N2C(=O)[C@H]3[C@@H](C2=O)[C@H](c2ccco2)N2[C@H]4C(=O)N(c5ccc(OCC)cc5[N+](=O)[O-])C(=O)[C@H]4[C@@H](c4ccco4)N32)c([N+](=O)[O-])c1 ZINC000823370493 1066510702 /nfs/dbraw/zinc/51/07/02/1066510702.db2.gz YACUAGLFQFVQHZ-NHODMIADSA-N 0 0 712.628 3.931 50 5 KHBARN CCOc1ccc(N2C(=O)[C@H]3[C@@H](C2=O)[C@@H](c2ccco2)N2[C@H]4C(=O)N(c5ccc(OCC)cc5[N+](=O)[O-])C(=O)[C@H]4[C@@H](c4ccco4)N32)c([N+](=O)[O-])c1 ZINC000823370499 1066510696 /nfs/dbraw/zinc/51/06/96/1066510696.db2.gz YACUAGLFQFVQHZ-RWJWSVIKSA-N 0 0 712.628 3.931 50 5 KHBARN CCOc1ccc(N2C(=O)[C@H]3[C@@H](C2=O)[C@@H](c2ccco2)N2[C@@H]4C(=O)N(c5ccc(OCC)cc5[N+](=O)[O-])C(=O)[C@H]4[C@@H](c4ccco4)N32)c([N+](=O)[O-])c1 ZINC000823370504 1066510794 /nfs/dbraw/zinc/51/07/94/1066510794.db2.gz YACUAGLFQFVQHZ-XBSCKGQLSA-N 0 0 712.628 3.931 50 5 KHBARN O=C(COc1ccc2c(c1)oc(=O)cc2-c1ccccc1)N1C[C@H]2C[C@@H](C1)Cn1c(=O)c([N+](=O)[O-])ccc12 ZINC000886024647 1066534419 /nfs/dbraw/zinc/53/44/19/1066534419.db2.gz XJDSZEAUPVRLPM-PKOBYXMFSA-N 0 0 513.506 3.555 50 5 KHBARN Cc1c2ccc(OCC(=O)N3C[C@H]4C[C@@H](C3)Cn3c4ccc([N+](=O)[O-])c3=O)cc2oc(=O)c1Cc1ccccc1 ZINC000886024662 1066534336 /nfs/dbraw/zinc/53/43/36/1066534336.db2.gz YKPVSPCKQOMKSJ-LEWJYISDSA-N 0 0 541.560 3.787 50 5 KHBARN COc1cc2c(cc1OC)[C@@H](NC(=O)[C@@H]1Cc3cc([N+](=O)[O-])ccc3N3C[C@H]4C[C@H](Cn5c(=O)cccc54)[C@@H]13)CC2 ZINC000888088569 1066321068 /nfs/dbraw/zinc/32/10/68/1066321068.db2.gz GGCHTYKOMOXBTO-CKMSUEPVSA-N 0 0 556.619 3.742 50 5 KHBARN COc1cc2c(cc1OC)[C@H](NC(=O)[C@@H]1Cc3cc([N+](=O)[O-])ccc3N3C[C@H]4C[C@H](Cn5c(=O)cccc54)[C@@H]13)CC2 ZINC000888088570 1066321309 /nfs/dbraw/zinc/32/13/09/1066321309.db2.gz GGCHTYKOMOXBTO-RZLAFIERSA-N 0 0 556.619 3.742 50 5 KHBARN COc1cc(OC)c(Cl)c2c1C(=O)[C@@]1(O2)C(=O)C2=C(C[C@@H]1C)Nc1c(c(=O)n(C)c(=O)n1C)[C@H]2c1ccc([N+](=O)[O-])cc1 ZINC000888088962 1066321993 /nfs/dbraw/zinc/32/19/93/1066321993.db2.gz ZUUKRBDJTJEKFV-DPEGQYJJSA-N 0 0 608.991 3.747 50 5 KHBARN COc1cc(OC)c(Cl)c2c1C(=O)[C@@]1(O2)C(=O)C2=C(C[C@H]1C)Nc1c(c(=O)n(C)c(=O)n1C)[C@H]2c1ccc([N+](=O)[O-])cc1 ZINC000888088963 1066321847 /nfs/dbraw/zinc/32/18/47/1066321847.db2.gz ZUUKRBDJTJEKFV-IPAQCRBRSA-N 0 0 608.991 3.747 50 5 KHBARN COc1cc(OC)c(Cl)c2c1C(=O)[C@@]1(O2)C(=O)C2=C(C[C@@H]1C)Nc1c(c(=O)n(C)c(=O)n1C)[C@@H]2c1ccc([N+](=O)[O-])cc1 ZINC000888088964 1066321767 /nfs/dbraw/zinc/32/17/67/1066321767.db2.gz ZUUKRBDJTJEKFV-IZQAKPIMSA-N 0 0 608.991 3.747 50 5 KHBARN COc1cc(OC)c(Cl)c2c1C(=O)[C@@]1(O2)C(=O)C2=C(C[C@H]1C)Nc1c(c(=O)n(C)c(=O)n1C)[C@@H]2c1ccc([N+](=O)[O-])cc1 ZINC000888088965 1066322156 /nfs/dbraw/zinc/32/21/56/1066322156.db2.gz ZUUKRBDJTJEKFV-YXUSKKHYSA-N 0 0 608.991 3.747 50 5 KHBARN O=C(COc1ccc2c(c1)oc(=O)cc2-c1ccccc1)N1C[C@H]2C[C@@H](C1)c1ccc([N+](=O)[O-])c(=O)n1C2 ZINC000888089362 1066323167 /nfs/dbraw/zinc/32/31/67/1066323167.db2.gz XJDSZEAUPVRLPM-MJGOQNOKSA-N 0 0 513.506 3.555 50 5 KHBARN 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